2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid

C16H19NO3 — CID 98115664

IUPAC2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-9-2-5-14(13(6-9)16(19)20)17-15(18)12-8-10-3-4-11(12)7-10/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,12-/m1/s1
InChIKeyFVJCXKNWBYJBCE-IJLUTSLNSA-N
MW273.33 g/mol
LogP3.07
Rot. Bonds3

About 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid

2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid (PubChem CID 98115664) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
PubChem CID98115664
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-9-2-5-14(13(6-9)16(19)20)17-15(18)12-8-10-3-4-11(12)7-10/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,12-/m1/s1
InChIKeyFVJCXKNWBYJBCE-IJLUTSLNSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid with MolForge

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Related Compounds

5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
CID 104539531
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411168
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
2-[(2-aminocyclohexanecarbonyl)amino]-5-methylbenzoic acid
CID 64823038
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
(1R,2R,4R)-N-(5-methyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98280304
(1R,2R,4S)-N-(5-methyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40530150
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3111211
(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98142401
N-(3-hydroxy-2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64793995

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid (CID 98115664) is 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)O)c1.
What is the InChIKey of 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid?
The InChIKey is FVJCXKNWBYJBCE-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-2-5-14(13(6-9)16(19)20)17-15(18)12-8-10-3-4-11(12)7-10/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-,12-/m1/s1.
What are the key properties of 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid?
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 98115664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).