1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid

C17H31NO2 — CID 65090849

IUPAC1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid
SMILESCC(C)C1CCCC(N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C17H31NO2/c1-13(2)14-7-6-8-15(11-10-14)18-12-5-3-4-9-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyFFPSAFKPRYOCDY-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid

1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid (PubChem CID 65090849) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid
PubChem CID65090849
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid
SMILESCC(C)C1CCCC(N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C17H31NO2/c1-13(2)14-7-6-8-15(11-10-14)18-12-5-3-4-9-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyFFPSAFKPRYOCDY-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid;hydrochloride
CID 126796367
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
1-(4-ethylcycloheptyl)piperidine-2-carboxylic acid
CID 65087297
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
CID 65072667
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
(2S)-1-(1-methylpiperidin-4-yl)piperidine-2-carboxylic acid
CID 68690983
1-(1-propan-2-ylpyrrolidin-3-yl)azepane-2-carboxylic acid
CID 65069569
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
1-piperidin-4-ylpiperidine-2-carboxylic acid
CID 21098979
1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
CID 65073070
1-(3,5-dimethylcyclohexyl)piperidine-2-carboxylic acid
CID 64731455

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid (CID 65090849) is 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid is CC(C)C1CCCC(N2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid?
The InChIKey is FFPSAFKPRYOCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)14-7-6-8-15(11-10-14)18-12-5-3-4-9-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid?
1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid is sourced from PubChem (CID 65090849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).