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

C19H21NO3 — CID 3105144

IUPAC3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1C
InChIInChI=1S/C19H21NO3/c1-10-4-3-5-14(11(10)2)20-17(21)15-12-6-7-13(16(15)18(22)23)19(12)8-9-19/h3-7,12-13,15-16H,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyITENVTAIVSADQJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.15
Rot. Bonds3

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

3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 3105144) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID3105144
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1C
InChIInChI=1S/C19H21NO3/c1-10-4-3-5-14(11(10)2)20-17(21)15-12-6-7-13(16(15)18(22)23)19(12)8-9-19/h3-7,12-13,15-16H,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyITENVTAIVSADQJ-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 3105144) is 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is Cc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is ITENVTAIVSADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-10-4-3-5-14(11(10)2)20-17(21)15-12-6-7-13(16(15)18(22)23)19(12)8-9-19/h3-7,12-13,15-16H,8-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 3105144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).