[(1S,3R)-1-(Aminomethyl)-3-methylcyclopentyl]aceticacid | C9H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZEKR
FormulaC9H17NO2
IUPAC InChI Key
HYVKVSAZCPKHDV-APPZFPTMSA-N
IUPAC InChI
InChI=1S/C9H17NO2/c1-7-2-3-9(4-7,6-10)5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/t7-,9+/m1/s1
IUPAC Name
2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid
Common Name[(1S,3R)-1-(Aminomethyl)-3-methylcyclopentyl]aceticacid
Canonical SMILES (Daylight)
NC[C@]1(CC[C@H](C1)C)CC(=O)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID145410
ChemSpider ID7991095
ChEMBL ID 593174
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time15 days, 20:40:09 (hh:mm:ss)

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