4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid

C13H13NO3 — CID 178070536

IUPAC4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1
InChIInChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17)
InChIKeySMZVJSWPVBBOJU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.67
Rot. Bonds3

About 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid

4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid (PubChem CID 178070536) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
PubChem CID178070536
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1
InChIInChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17)
InChIKeySMZVJSWPVBBOJU-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-3-methoxybenzamide
CID 172646951
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The IUPAC name of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid (CID 178070536) is 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid is O=C(O)c1ccc(C(=O)NC23CC(C2)C3)cc1.
What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
The InChIKey is SMZVJSWPVBBOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-11(14-13-5-8(6-13)7-13)9-1-3-10(4-2-9)12(16)17/h1-4,8H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid?
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid is sourced from PubChem (CID 178070536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).