2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid

C18H23NO3 — CID 101031643

IUPAC2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC1=CC[C@@H](CCNC(=O)c2ccccc2C(=O)O)C1(C)C
InChIInChI=1S/C18H23NO3/c1-12-8-9-13(18(12,2)3)10-11-19-16(20)14-6-4-5-7-15(14)17(21)22/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyUIWIOHZVVUJLKI-ZDUSSCGKSA-N
MW301.39 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid

2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 101031643) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid
PubChem CID101031643
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC1=CC[C@@H](CCNC(=O)c2ccccc2C(=O)O)C1(C)C
InChIInChI=1S/C18H23NO3/c1-12-8-9-13(18(12,2)3)10-11-19-16(20)14-6-4-5-7-15(14)17(21)22/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyUIWIOHZVVUJLKI-ZDUSSCGKSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.50
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 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid (CID 101031643) is 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid is CC1=CC[C@@H](CCNC(=O)c2ccccc2C(=O)O)C1(C)C.
What is the InChIKey of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid?
The InChIKey is UIWIOHZVVUJLKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-8-9-13(18(12,2)3)10-11-19-16(20)14-6-4-5-7-15(14)17(21)22/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid?
2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 101031643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).