3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO3 — CID 2887075

IUPAC3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C18H21NO3/c1-10(2)13-5-3-4-6-14(13)19-17(20)15-11-7-8-12(9-11)16(15)18(21)22/h3-8,10-12,15-16H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIECCRQGEQGKYIK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2887075) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2887075
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C18H21NO3/c1-10(2)13-5-3-4-6-14(13)19-17(20)15-11-7-8-12(9-11)16(15)18(21)22/h3-8,10-12,15-16H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIECCRQGEQGKYIK-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.27
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-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2887075) is 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IECCRQGEQGKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-10(2)13-5-3-4-6-14(13)19-17(20)15-11-7-8-12(9-11)16(15)18(21)22/h3-8,10-12,15-16H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).