2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

C12H12ClNO4 — CID 113462421

IUPAC2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C12H12ClNO4/c13-9-6-7(3-4-8(9)12(16)17)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyDFMHELIZGBYMOK-JTQLQIEISA-N
MW269.68 g/mol
LogP2.16
Rot. Bonds3

About 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid

2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (PubChem CID 113462421) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
PubChem CID113462421
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C12H12ClNO4/c13-9-6-7(3-4-8(9)12(16)17)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyDFMHELIZGBYMOK-JTQLQIEISA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-(oxolane-2-carbonylamino)benzoic acid
CID 16775215
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
N-(4-bromo-3-chlorophenyl)oxane-2-carboxamide
CID 103824509
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
5-acetamido-2-(oxolane-2-carbonylamino)benzoic acid
CID 18071014
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
3-chloro-2-(oxolane-2-carbonylamino)benzoic acid
CID 90792803
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
N-phenyloxolane-2-carboxamide
CID 3453643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid (CID 113462421) is 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
The InChIKey is DFMHELIZGBYMOK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-6-7(3-4-8(9)12(16)17)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid?
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid has a molecular weight of 269.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 113462421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).