2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid

C15H26N2O3 — CID 83213614

IUPAC2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H26N2O3/c1-15(13(18)19)9-5-4-8-12(15)16-14(20)17-10-6-2-3-7-11-17/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyMMCBOEAYUSZLCM-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.61
Rot. Bonds2

About 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid

2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83213614) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
PubChem CID83213614
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H26N2O3/c1-15(13(18)19)9-5-4-8-12(15)16-14(20)17-10-6-2-3-7-11-17/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyMMCBOEAYUSZLCM-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-(piperidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214218
1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83213759
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765389
1-methyl-2-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 82762890
2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762966
1-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103500550
1-methyl-2-[(2-methylazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82766003
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764153
2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 103357296
2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 116635681
2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765853
1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82765079

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid (CID 83213614) is 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MMCBOEAYUSZLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(13(18)19)9-5-4-8-12(15)16-14(20)17-10-6-2-3-7-11-17/h12H,2-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).