4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C15H26N2O3 — CID 115442616

IUPAC4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)[C@H]2CCCNC2)(C(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-11-4-6-15(7-5-11,14(19)20)10-17-13(18)12-3-2-8-16-9-12/h11-12,16H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12-,15?/m0/s1
InChIKeyAVNBTFNDZANGCN-AVERBVTBSA-N
MW282.38 g/mol
LogP1.38
Rot. Bonds4

About 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115442616) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115442616
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)[C@H]2CCCNC2)(C(=O)O)CC1
InChIInChI=1S/C15H26N2O3/c1-11-4-6-15(7-5-11,14(19)20)10-17-13(18)12-3-2-8-16-9-12/h11-12,16H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12-,15?/m0/s1
InChIKeyAVNBTFNDZANGCN-AVERBVTBSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[(3R)-piperidine-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 113311227
4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115439966
4-methyl-1-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901353
4-methyl-1-[[(2-methylpiperidine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106740478
N-[(1-hydroxy-3-methylcyclohexyl)methyl]piperidine-3-carboxamide
CID 65119800
N-[(1-ethylcyclopentyl)methyl]piperidine-3-carboxamide
CID 103797871
(3R)-N-[(1-hydroxycyclobutyl)methyl]piperidine-3-carboxamide
CID 104874196
(3R)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]piperidine-3-carboxamide
CID 81133718
1-[(azepane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442641
2-[1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81161187
N-ethylpiperidine-3-carboxamide;hydrochloride
CID 53410852
(3R)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]piperidine-3-carboxamide
CID 104969411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115442616) is 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)[C@H]2CCCNC2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AVNBTFNDZANGCN-AVERBVTBSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11-4-6-15(7-5-11,14(19)20)10-17-13(18)12-3-2-8-16-9-12/h11-12,16H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12-,15?/m0/s1.
What are the key properties of 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[[(3S)-piperidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).