2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid

C12H18N2O4 — CID 114679478

IUPAC2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N1CCC(O)C(C)C1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-4-9(11(16)17)13-12(18)14-6-5-10(15)8(2)7-14/h1,8-10,15H,4-7H2,2H3,(H,13,18)(H,16,17)
InChIKeyCSOQFKRKEGIOMV-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.12
Rot. Bonds3

About 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid

2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid (PubChem CID 114679478) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
PubChem CID114679478
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N1CCC(O)C(C)C1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-4-9(11(16)17)13-12(18)14-6-5-10(15)8(2)7-14/h1,8-10,15H,4-7H2,2H3,(H,13,18)(H,16,17)
InChIKeyCSOQFKRKEGIOMV-UHFFFAOYSA-N
XLogP-0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
CID 112747210
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 104940992
(2R)-3-hydroxy-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 102961873
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
3-cyclopropyl-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]propanoic acid
CID 112735129
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2S)-4-hydroxy-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 107827615
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
N-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 114501609
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid (CID 114679478) is 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)N1CCC(O)C(C)C1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The InChIKey is CSOQFKRKEGIOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-9(11(16)17)13-12(18)14-6-5-10(15)8(2)7-14/h1,8-10,15H,4-7H2,2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 114679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).