1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid

C14H21NO4 — CID 58958728

IUPAC1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
SMILESO=C(C(=O)N1CCCCCC1C(=O)O)C1CCCC1
InChIInChI=1S/C14H21NO4/c16-12(10-6-3-4-7-10)13(17)15-9-5-1-2-8-11(15)14(18)19/h10-11H,1-9H2,(H,18,19)
InChIKeyNUKZIQHRWPEDAU-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.60
Rot. Bonds3

About 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid

1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid (PubChem CID 58958728) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
PubChem CID58958728
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
SMILESO=C(C(=O)N1CCCCCC1C(=O)O)C1CCCC1
InChIInChI=1S/C14H21NO4/c16-12(10-6-3-4-7-10)13(17)15-9-5-1-2-8-11(15)14(18)19/h10-11H,1-9H2,(H,18,19)
InChIKeyNUKZIQHRWPEDAU-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate
CID 18395234
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2S)-1-(2,2-difluoroacetyl)piperidine-2-carboxylic acid
CID 103513364
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748
(2S)-1-(2-phosphonoacetyl)piperidine-2-carboxylic acid
CID 67943687

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid (CID 58958728) is 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid is O=C(C(=O)N1CCCCCC1C(=O)O)C1CCCC1.
What is the InChIKey of 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid?
The InChIKey is NUKZIQHRWPEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-12(10-6-3-4-7-10)13(17)15-9-5-1-2-8-11(15)14(18)19/h10-11H,1-9H2,(H,18,19).
What are the key properties of 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid?
1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid is sourced from PubChem (CID 58958728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).