3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid

C15H20N2O4 — CID 167957368

IUPAC3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESC[C@@H]1C[C@H](O)CN(C(=O)NCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-10-5-13(18)9-17(8-10)15(21)16-7-11-3-2-4-12(6-11)14(19)20/h2-4,6,10,13,18H,5,7-9H2,1H3,(H,16,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyPUZTZHSGTJNNCL-MFKMUULPSA-N
MW292.33 g/mol
LogP1.30
Rot. Bonds3

About 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid

3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 167957368) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID167957368
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESC[C@@H]1C[C@H](O)CN(C(=O)NCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H20N2O4/c1-10-5-13(18)9-17(8-10)15(21)16-7-11-3-2-4-12(6-11)14(19)20/h2-4,6,10,13,18H,5,7-9H2,1H3,(H,16,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyPUZTZHSGTJNNCL-MFKMUULPSA-N
XLogP1.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)methyl]benzoic acid
CID 66371097
1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
5-methyl-1-[[3-(propan-2-ylsulfamoyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122190
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid (CID 167957368) is 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid is C[C@@H]1C[C@H](O)CN(C(=O)NCc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PUZTZHSGTJNNCL-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-5-13(18)9-17(8-10)15(21)16-7-11-3-2-4-12(6-11)14(19)20/h2-4,6,10,13,18H,5,7-9H2,1H3,(H,16,21)(H,19,20)/t10-,13+/m1/s1.
What are the key properties of 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid?
3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 167957368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).