1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid

C16H28N2O3 — CID 64563711

IUPAC1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
SMILESCC(NC(=O)N1CCCCCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H28N2O3/c1-12(13-8-4-2-5-9-13)17-16(21)18-11-7-3-6-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyXTDSGFZNNIUSTG-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.99
Rot. Bonds3

About 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid

1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid (PubChem CID 64563711) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
PubChem CID64563711
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
SMILESCC(NC(=O)N1CCCCCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H28N2O3/c1-12(13-8-4-2-5-9-13)17-16(21)18-11-7-3-6-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyXTDSGFZNNIUSTG-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64564093
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
CID 64564676
(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508
1-(1-cyclopropylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63996144
1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid
CID 103112488
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63925924
(2S)-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61197461
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
(2S)-1-(pentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61187396

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid (CID 64563711) is 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid is CC(NC(=O)N1CCCCCC1C(=O)O)C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid?
The InChIKey is XTDSGFZNNIUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(13-8-4-2-5-9-13)17-16(21)18-11-7-3-6-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid?
1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64563711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).