3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO4 — CID 82808732

IUPAC3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-8-11(3-2-4-12(8)18)15(19)17-14-10-6-5-9(7-10)13(14)16(20)21/h2-4,9-10,13-14,18H,5-7H2,1H3,(H,17,19)(H,20,21)
InChIKeySAXNDOUIFORQQG-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds3

About 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 82808732) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID82808732
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1c(O)cccc1C(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-8-11(3-2-4-12(8)18)15(19)17-14-10-6-5-9(7-10)13(14)16(20)21/h2-4,9-10,13-14,18H,5-7H2,1H3,(H,17,19)(H,20,21)
InChIKeySAXNDOUIFORQQG-UHFFFAOYSA-N
XLogP1.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 82808732) is 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1c(O)cccc1C(=O)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SAXNDOUIFORQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-8-11(3-2-4-12(8)18)15(19)17-14-10-6-5-9(7-10)13(14)16(20)21/h2-4,9-10,13-14,18H,5-7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylbenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 82808732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).