3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C18H19NO3 — CID 3105143

IUPAC3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)cc1
InChIInChI=1S/C18H19NO3/c1-10-2-4-11(5-3-10)19-16(20)14-12-6-7-13(15(14)17(21)22)18(12)8-9-18/h2-7,12-15H,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyVKOKXYPYAGFACK-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.85
Rot. Bonds3

About 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 3105143) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID3105143
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1ccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)cc1
InChIInChI=1S/C18H19NO3/c1-10-2-4-11(5-3-10)19-16(20)14-12-6-7-13(15(14)17(21)22)18(12)8-9-18/h2-7,12-15H,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyVKOKXYPYAGFACK-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid with MolForge

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Related Compounds

3-{[4-(Acetylamino)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883143
3-({[3-(Trifluoromethyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
(1-{2-[(4-Methylphenyl)amino]-2-oxoethyl}cyclopentyl)acetic acid
CID 895457
1,2,2-Trimethyl-3-((phenylamino)carbonyl)cyclopentanecarboxylic acid
CID 98319
3-(N-Phenylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 300676
2-[1-[2-Oxo-2-(2-propan-2-ylanilino)ethyl]cyclopentyl]acetic acid
CID 2348557
3-[(3-Acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883032
3-(4-Acetyl-phenylcarbamoyl)-bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883042
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 3105143) is 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is Cc1ccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is VKOKXYPYAGFACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-10-2-4-11(5-3-10)19-16(20)14-12-6-7-13(15(14)17(21)22)18(12)8-9-18/h2-7,12-15H,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 3105143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).