3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO3 — CID 2933389

IUPAC3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-10-4-7-12-5-2-1-3-6-12)15-13-8-9-14(11-13)16(15)18(21)22/h1-3,5-6,8-9,13-16H,4,7,10-11H2,(H,19,20)(H,21,22)
InChIKeyIKFYJFIRVYEOFG-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds6

About 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2933389) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2933389
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-10-4-7-12-5-2-1-3-6-12)15-13-8-9-14(11-13)16(15)18(21)22/h1-3,5-6,8-9,13-16H,4,7,10-11H2,(H,19,20)(H,21,22)
InChIKeyIKFYJFIRVYEOFG-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sacubitrilat
CID 10430040
2-(Benzylcarbamoyl)cyclohexane-1-carboxylic acid
CID 2841812
Valsartan Impurity 66
CID 9977260
6-{[(4-Phenylbutyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932841
2-({[2-(4-Fluorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 3112062
3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
3-{[(3-Chlorobenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6468424
6-[(Benzylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 621132
3-[(2-Phenylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933024
(S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-pentanoic acid
CID 9976354
(2S,4R)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid
CID 9977261
(2S,4S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid
CID 10068537

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2933389) is 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IKFYJFIRVYEOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(19-10-4-7-12-5-2-1-3-6-12)15-13-8-9-14(11-13)16(15)18(21)22/h1-3,5-6,8-9,13-16H,4,7,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).