4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid

C16H19NO3 — CID 43209946

IUPAC4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C16H19NO3/c18-15(14-8-11-3-6-13(14)7-11)17-9-10-1-4-12(5-2-10)16(19)20/h1-2,4-5,11,13-14H,3,6-9H2,(H,17,18)(H,19,20)
InChIKeyYNTLJNJVLGLEHV-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.44
Rot. Bonds4

About 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid

4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid (PubChem CID 43209946) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
PubChem CID43209946
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C16H19NO3/c18-15(14-8-11-3-6-13(14)7-11)17-9-10-1-4-12(5-2-10)16(19)20/h1-2,4-5,11,13-14H,3,6-9H2,(H,17,18)(H,19,20)
InChIKeyYNTLJNJVLGLEHV-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124918
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376830
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 94506132
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
4-[(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 119353292
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
N-(2-benzamidoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 134046553
1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 98786326
(1R,4S)-N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 165147917
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151

Frequently Asked Questions

What is the IUPAC name of 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid (CID 43209946) is 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid?
The InChIKey is YNTLJNJVLGLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(14-8-11-3-6-13(14)7-11)17-9-10-1-4-12(5-2-10)16(19)20/h1-2,4-5,11,13-14H,3,6-9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid?
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 43209946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).