methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate

C9H17NO2 — CID 155905120

IUPACmethyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N)CC[C@H]1C
InChIInChI=1S/C9H17NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyJJYZPBGPKHAXME-CSMHCCOUSA-N
MW171.24 g/mol
LogP0.92
Rot. Bonds1

About methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate

methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate (PubChem CID 155905120) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate
PubChem CID155905120
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N)CC[C@H]1C
InChIInChI=1S/C9H17NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyJJYZPBGPKHAXME-CSMHCCOUSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-3-methylcyclopentane-1-carboxylate
CID 54300457
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
5-amino-N-(4-methoxybutan-2-yl)-2-methylcyclohexane-1-carboxamide
CID 64603308
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
5-amino-N-cycloheptyl-2-methylcyclohexane-1-carboxamide
CID 62783163
5-amino-2-methyl-N-(3-methylpentan-2-yl)cyclohexane-1-carboxamide
CID 62782261
(1S,2R,4R)-4-amino-2-methylcyclohexane-1-carboxylic acid
CID 162343513
4-aminocyclohexane-1,2-dicarboxylic acid
CID 22559921
5-amino-N-(2,3-dimethylcyclohexyl)-2-methylcyclohexane-1-carboxamide
CID 62781644
5-amino-N-(1-ethoxypropan-2-yl)-2-methylcyclohexane-1-carboxamide
CID 62782760
methyl (1R,5R,6S)-6-aminobicyclo[3.1.0]hexane-2-carboxylate
CID 84650185

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate (CID 155905120) is methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](N)CC[C@H]1C.
What is the InChIKey of methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate?
The InChIKey is JJYZPBGPKHAXME-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h6-8H,3-5,10H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate?
methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-5-amino-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 155905120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).