4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid

C12H19NO2 — CID 79689638

IUPAC4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(N2CCCCCC2)C1
InChIInChI=1S/C12H19NO2/c14-12(15)10-5-6-11(9-10)13-7-3-1-2-4-8-13/h5-6,10-11H,1-4,7-9H2,(H,14,15)
InChIKeyDLBDCXNMSVDDIG-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.89
Rot. Bonds2

About 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid

4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79689638) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid
PubChem CID79689638
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(N2CCCCCC2)C1
InChIInChI=1S/C12H19NO2/c14-12(15)10-5-6-11(9-10)13-7-3-1-2-4-8-13/h5-6,10-11H,1-4,7-9H2,(H,14,15)
InChIKeyDLBDCXNMSVDDIG-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-ylcyclopent-2-ene-1-carboxylic acid
CID 79688030
4-(2-oxopyrrolidin-1-yl)cyclopent-2-ene-1-carboxylic acid
CID 79208618
4-(2-methylpyrrolidin-1-yl)cyclopent-2-ene-1-carboxylic acid
CID 79680066
4-(piperidin-1-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 83020303
4-(cyclooctanecarbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209356
4-[(2-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216891
4-(2-piperidin-1-ylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79191668
4-(cyclopentylamino)cyclopent-2-ene-1-carboxylic acid
CID 82934042
4-(cyclohexylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216512
2-hydroxy-5-piperidin-1-ylcyclohexane-1-carboxylic acid
CID 71603394
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79215858
4-(thiomorpholine-4-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216909

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid (CID 79689638) is 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(N2CCCCCC2)C1.
What is the InChIKey of 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is DLBDCXNMSVDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c14-12(15)10-5-6-11(9-10)13-7-3-1-2-4-8-13/h5-6,10-11H,1-4,7-9H2,(H,14,15).
What are the key properties of 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid?
4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79689638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).