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

C16H19NO4 — CID 115411168

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C16H19NO4/c1-21-11-4-5-12(16(19)20)14(8-11)17-15(18)13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYXGJSBNSLFVKFR-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.77
Rot. Bonds4

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

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid (PubChem CID 115411168) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
PubChem CID115411168
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C16H19NO4/c1-21-11-4-5-12(16(19)20)14(8-11)17-15(18)13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYXGJSBNSLFVKFR-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071
N-(4-fluoro-2-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 47024485
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261801
4-methoxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871126
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(3-methyloxolane-2-carbonyl)amino]benzoic acid
CID 115411107
4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid (CID 115411168) is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
The InChIKey is YXGJSBNSLFVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-11-4-5-12(16(19)20)14(8-11)17-15(18)13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid?
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 115411168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).