3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

C12H13NO4 — CID 839554

IUPAC3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyHQDKLCORJIEXRD-JTQLQIEISA-N
MW235.24 g/mol
LogP1.50
Rot. Bonds3

About 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (PubChem CID 839554) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
PubChem CID839554
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyHQDKLCORJIEXRD-JTQLQIEISA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
N-phenyloxolane-2-carboxamide
CID 3453643
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
(2R)-N-[3-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94149541
N-(3-iodophenyl)oxolane-2-carboxamide
CID 42904469
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119478775
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (CID 839554) is 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)[C@@H]2CCCO2)c1.
What is the InChIKey of 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The InChIKey is HQDKLCORJIEXRD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 839554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).