5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid

C14H15NO6 — CID 62214026

IUPAC5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCCO2)cc(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c16-12(11-3-1-2-4-21-11)15-10-6-8(13(17)18)5-9(7-10)14(19)20/h5-7,11H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDVMJRCABTISCMS-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.59
Rot. Bonds4

About 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid

5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid (PubChem CID 62214026) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
PubChem CID62214026
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCCO2)cc(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c16-12(11-3-1-2-4-21-11)15-10-6-8(13(17)18)5-9(7-10)14(19)20/h5-7,11H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDVMJRCABTISCMS-UHFFFAOYSA-N
XLogP1.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565
N-(4-tert-butylphenyl)oxane-2-carboxamide
CID 110858471
N-phenyloxolane-2-carboxamide
CID 3453643
(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
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724

Frequently Asked Questions

What is the IUPAC name of 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid (CID 62214026) is 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)C2CCCCO2)cc(C(=O)O)c1.
What is the InChIKey of 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is DVMJRCABTISCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c16-12(11-3-1-2-4-21-11)15-10-6-8(13(17)18)5-9(7-10)14(19)20/h5-7,11H,1-4H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid?
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 62214026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).