1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid

C16H28N2O3 — CID 64563925

IUPAC1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
SMILESCC1CCCCC1NC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-12-7-4-5-8-13(12)17-15(19)11-18-10-6-2-3-9-14(18)16(20)21/h12-14H,2-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyYAJIJVURNNTQMJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid

1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64563925) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64563925
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
SMILESCC1CCCCC1NC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-12-7-4-5-8-13(12)17-15(19)11-18-10-6-2-3-9-14(18)16(20)21/h12-14H,2-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyYAJIJVURNNTQMJ-UHFFFAOYSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441762
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904053
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 78942385
methyl 2-[1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]piperidin-2-yl]acetate
CID 60524224
1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
CID 64564538
1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563347
1-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18271170
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564329
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
1-[2-oxo-2-(pentan-3-ylamino)ethyl]piperidine-2-carboxylic acid
CID 61489667
1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid (CID 64563925) is 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid is CC1CCCCC1NC(=O)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is YAJIJVURNNTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-7-4-5-8-13(12)17-15(19)11-18-10-6-2-3-9-14(18)16(20)21/h12-14H,2-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).