5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

C13H13NO6 — CID 893641

IUPAC5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2CCCO2)cc(C(=O)O)c1
InChIInChI=1S/C13H13NO6/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h4-6,10H,1-3H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMJGDXLIJSQNJGW-JTQLQIEISA-N
MW279.25 g/mol
LogP1.20
Rot. Bonds4

About 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 893641) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID893641
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@@H]2CCCO2)cc(C(=O)O)c1
InChIInChI=1S/C13H13NO6/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h4-6,10H,1-3H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMJGDXLIJSQNJGW-JTQLQIEISA-N
XLogP1.20
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565
N-phenyloxolane-2-carboxamide
CID 3453643
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
(2R)-N-(4-bromo-3,5-dimethylphenyl)oxolane-2-carboxamide
CID 103582033
(2S)-N-(3,5-dimethoxyphenyl)oxolane-2-carboxamide
CID 9096652
(2S)-N-(3,5-dibromo-4-hydroxyphenyl)oxolane-2-carboxamide
CID 9319932
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
2-hydroxy-4-(oxolane-2-carbonylamino)benzoic acid
CID 16775215

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 893641) is 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is MJGDXLIJSQNJGW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO6/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h4-6,10H,1-3H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 893641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).