1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H18N4O4 — CID 166326358

IUPAC1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(O)(Cn3ccnn3)CC2)CC1
InChIInChI=1S/C13H18N4O4/c18-10(13(1-2-13)11(19)20)16-6-3-12(21,4-7-16)9-17-8-5-14-15-17/h5,8,21H,1-4,6-7,9H2,(H,19,20)
InChIKeyPDHRQVUHUQDJRK-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.50
Rot. Bonds4

About 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 166326358) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID166326358
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(O)(Cn3ccnn3)CC2)CC1
InChIInChI=1S/C13H18N4O4/c18-10(13(1-2-13)11(19)20)16-6-3-12(21,4-7-16)9-17-8-5-14-15-17/h5,8,21H,1-4,6-7,9H2,(H,19,20)
InChIKeyPDHRQVUHUQDJRK-UHFFFAOYSA-N
XLogP-0.50
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic 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

1-(triazol-1-ylmethyl)cyclopropan-1-ol
CID 84648394
2-[cyclopropyl(ethyl)amino]-1-[3-hydroxy-3-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 154745412
1-(3-chloro-4-pyridinyl)-4-(triazol-1-ylmethyl)piperidin-4-ol
CID 166190800
1-benzhydryl-3-(triazol-1-ylmethyl)pyrrolidin-3-ol
CID 154800249
3-amino-1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323391
1-(4-ethyl-4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 63161861
3-propan-2-yl-1-[2-(triazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 106982529
1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol
CID 146123970
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
CID 166313321
1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709415
1-(4-ethoxy-5-methylpyrimidin-2-yl)-4-(triazol-1-ylmethyl)piperidin-4-ol
CID 166259050
1-(2-morpholin-4-ylpyrimidin-4-yl)-3-(triazol-1-ylmethyl)piperidin-3-ol
CID 154756604

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 166326358) is 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCC(O)(Cn3ccnn3)CC2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is PDHRQVUHUQDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-10(13(1-2-13)11(19)20)16-6-3-12(21,4-7-16)9-17-8-5-14-15-17/h5,8,21H,1-4,6-7,9H2,(H,19,20).
What are the key properties of 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166326358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).