methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate

C12H20N4O2 — CID 124829938

IUPACmethyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ncnn2C)C[C@H]1C
InChIInChI=1S/C12H20N4O2/c1-9-6-16(5-4-10(9)12(17)18-3)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyXFCGAZAHMUOQNC-NXEZZACHSA-N
MW252.32 g/mol
LogP0.45
Rot. Bonds3

About methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate

methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 124829938) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate
PubChem CID124829938
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(Cc2ncnn2C)C[C@H]1C
InChIInChI=1S/C12H20N4O2/c1-9-6-16(5-4-10(9)12(17)18-3)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyXFCGAZAHMUOQNC-NXEZZACHSA-N
XLogP0.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate 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

4-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 103898506
methyl (3S,4S)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxylate
CID 129399501
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 65417215
N-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]cyclopropanecarboxamide
CID 155975407
[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 163351854
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 80691588
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
CID 114500242
1,1,3-trimethyl-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]urea
CID 166605056
methyl 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 115537106
methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 113331061
tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 80710084
methyl 1-(2-amino-2-methylpropyl)-3-methylpiperidine-4-carboxylate
CID 120854764

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate (CID 124829938) is methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate is COC(=O)[C@@H]1CCN(Cc2ncnn2C)C[C@H]1C.
What is the InChIKey of methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is XFCGAZAHMUOQNC-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9-6-16(5-4-10(9)12(17)18-3)7-11-13-8-14-15(11)2/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate?
methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 124829938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).