2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid

C13H15N3O5 — CID 104833710

IUPAC2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C1CCC(NC(=O)Nc2cccc(C(=O)O)c2O)CN1
InChIInChI=1S/C13H15N3O5/c17-10-5-4-7(6-14-10)15-13(21)16-9-3-1-2-8(11(9)18)12(19)20/h1-3,7,18H,4-6H2,(H,14,17)(H,19,20)(H2,15,16,21)
InChIKeyITFUELVTVDLFDJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.49
Rot. Bonds3

About 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid

2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 104833710) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID104833710
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C1CCC(NC(=O)Nc2cccc(C(=O)O)c2O)CN1
InChIInChI=1S/C13H15N3O5/c17-10-5-4-7(6-14-10)15-13(21)16-9-3-1-2-8(11(9)18)12(19)20/h1-3,7,18H,4-6H2,(H,14,17)(H,19,20)(H2,15,16,21)
InChIKeyITFUELVTVDLFDJ-UHFFFAOYSA-N
XLogP0.49
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63661272
2-fluoro-6-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663402
2-hydroxy-3-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 104833669
2-hydroxy-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 114039518
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
2-hydroxy-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63373409
1-(3-chlorophenyl)-3-(6-oxopiperidin-3-yl)urea
CID 62491459
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
(6-oxopiperidin-3-yl)carbamic acid
CID 77299994
3-(cyclopropanecarbonylamino)-2-hydroxybenzoic acid
CID 104832805
N-(6-oxopiperidin-3-yl)naphthalene-1-carboxamide
CID 62491603
2-methyl-N-[(3R)-6-oxopiperidin-3-yl]benzamide
CID 70955192

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid (CID 104833710) is 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid is O=C1CCC(NC(=O)Nc2cccc(C(=O)O)c2O)CN1.
What is the InChIKey of 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is ITFUELVTVDLFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-10-5-4-7(6-14-10)15-13(21)16-9-3-1-2-8(11(9)18)12(19)20/h1-3,7,18H,4-6H2,(H,14,17)(H,19,20)(H2,15,16,21).
What are the key properties of 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 104833710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).