4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid

C16H19NO4 — CID 60825331

IUPAC4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
SMILESO=C(CC1CC2CCC1C2)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H19NO4/c18-14-7-11(16(20)21)3-4-13(14)17-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,18H,1-2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyZDJSMRVMTQJUHV-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.86
Rot. Bonds4

About 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid

4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid (PubChem CID 60825331) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
PubChem CID60825331
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
SMILESO=C(CC1CC2CCC1C2)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H19NO4/c18-14-7-11(16(20)21)3-4-13(14)17-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,18H,1-2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyZDJSMRVMTQJUHV-UHFFFAOYSA-N
XLogP2.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
5-amino-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoic acid
CID 63115747
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-chlorobenzoic acid
CID 43078867
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
CID 107789958
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7769996
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 11918994
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
CID 98385098
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-iodophenyl)acetamide
CID 18556276

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid (CID 60825331) is 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid is O=C(CC1CC2CCC1C2)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid?
The InChIKey is ZDJSMRVMTQJUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14-7-11(16(20)21)3-4-13(14)17-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,18H,1-2,5-6,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid?
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 60825331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).