1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C9H13NO3 — CID 123956596

IUPAC1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC=C(C)NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H13NO3/c1-3-6(2)10-7(11)9(4-5-9)8(12)13/h3H,4-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCTCNOZAULIEFQZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.89
Rot. Bonds3

About 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 123956596) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID123956596
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC=C(C)NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H13NO3/c1-3-6(2)10-7(11)9(4-5-9)8(12)13/h3H,4-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCTCNOZAULIEFQZ-UHFFFAOYSA-N
XLogP0.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
CID 171505570
1-(hydrazinecarbonyl)cyclopropane-1-carboxylic acid
CID 10486968
1-but-2-en-2-ylcyclohexane-1,4-dicarboxylic acid
CID 70545797
1-(1-iodoethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 165408487
1-(2-methylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095026
1-[(3,4-dimethylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64742373
1-N'-[(2E)-penta-2,4-dien-2-yl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 175630260
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
1-(3-methylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096934
1-[(2-methylcyclohexyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096800
N-[(E)-but-2-en-2-yl]cyclohexanecarboxamide
CID 23629184
1-[(2,2-dimethylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79872847

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 123956596) is 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC=C(C)NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is CTCNOZAULIEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-6(2)10-7(11)9(4-5-9)8(12)13/h3H,4-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123956596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).