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

C14H15NO6 — CID 62760125

IUPAC5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCOC2)cc(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c16-12(8-2-1-3-21-7-8)15-11-5-9(13(17)18)4-10(6-11)14(19)20/h4-6,8H,1-3,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyKINAJNOCHYURBB-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.45
Rot. Bonds4

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

5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid (PubChem CID 62760125) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
PubChem CID62760125
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCOC2)cc(C(=O)O)c1
InChIInChI=1S/C14H15NO6/c16-12(8-2-1-3-21-7-8)15-11-5-9(13(17)18)4-10(6-11)14(19)20/h4-6,8H,1-3,7H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyKINAJNOCHYURBB-UHFFFAOYSA-N
XLogP1.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-(oxolane-3-carbonylamino)benzoic acid
CID 81361980
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
5-[[(2S)-oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 893641
N-(4-pyrrolidin-1-ylphenyl)oxane-3-carboxamide
CID 110862080
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
CID 63112148
N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982117
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
N-(6-bromonaphthalen-2-yl)oxane-3-carboxamide
CID 81004002
N-(3-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64780687
(3S)-N-[3-(cyclopentylamino)phenyl]oxane-3-carboxamide
CID 95629895
N-(3-formylphenyl)oxane-3-carboxamide
CID 106912673

Frequently Asked Questions

What is the IUPAC name of 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid (CID 62760125) is 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)C2CCCOC2)cc(C(=O)O)c1.
What is the InChIKey of 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is KINAJNOCHYURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c16-12(8-2-1-3-21-7-8)15-11-5-9(13(17)18)4-10(6-11)14(19)20/h4-6,8H,1-3,7H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid?
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 62760125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).