2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid

C14H15NO4 — CID 67368083

IUPAC2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid
SMILESCOc1cc(N2C(=O)[C@@H]3CC[C@H]2C3)ccc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-19-12-7-10(4-5-11(12)14(17)18)15-9-3-2-8(6-9)13(15)16/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyJFRFUNASTCFFLL-BDAKNGLRSA-N
MW261.28 g/mol
LogP1.91
Rot. Bonds3

About 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid

2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid (PubChem CID 67368083) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid
PubChem CID67368083
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid
SMILESCOc1cc(N2C(=O)[C@@H]3CC[C@H]2C3)ccc1C(=O)O
InChIInChI=1S/C14H15NO4/c1-19-12-7-10(4-5-11(12)14(17)18)15-9-3-2-8(6-9)13(15)16/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyJFRFUNASTCFFLL-BDAKNGLRSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid (CID 67368083) is 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid is COc1cc(N2C(=O)[C@@H]3CC[C@H]2C3)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The InChIKey is JFRFUNASTCFFLL-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-12-7-10(4-5-11(12)14(17)18)15-9-3-2-8(6-9)13(15)16/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid?
2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid is sourced from PubChem (CID 67368083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).