4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C14H22N2O3 — CID 79216790

IUPAC4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC1CCCN(C(=O)NC2C=CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H22N2O3/c1-10-3-2-7-16(8-6-10)14(19)15-12-5-4-11(9-12)13(17)18/h4-5,10-12H,2-3,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNNQOQYMWRBMNLG-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.85
Rot. Bonds2

About 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216790) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216790
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC1CCCN(C(=O)NC2C=CC(C(=O)O)C2)CC1
InChIInChI=1S/C14H22N2O3/c1-10-3-2-7-16(8-6-10)14(19)15-12-5-4-11(9-12)13(17)18/h4-5,10-12H,2-3,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNNQOQYMWRBMNLG-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 102961866
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79215858
4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216190
4-(thiomorpholine-4-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216909
4-[(2-methylpiperidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216891
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
4-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79191673
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 102727428
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79211540
3-(4-methylazepane-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550750
4-(cyclooctanecarbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209356
4-(piperidin-1-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 83020303

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79216790) is 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is CC1CCCN(C(=O)NC2C=CC(C(=O)O)C2)CC1.
What is the InChIKey of 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NNQOQYMWRBMNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-3-2-7-16(8-6-10)14(19)15-12-5-4-11(9-12)13(17)18/h4-5,10-12H,2-3,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylazepane-1-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).