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

C12H20N4O2 — CID 113331160

IUPACmethyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
SMILESCCn1ncnc1CN1CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-3-16-11(13-9-14-16)8-15-7-5-4-6-10(15)12(17)18-2/h9-10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyWVTLOGXZJRIXBF-SNVBAGLBSA-N
MW252.32 g/mol
LogP0.83
Rot. Bonds4

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

methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate (PubChem CID 113331160) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
PubChem CID113331160
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
SMILESCCn1ncnc1CN1CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-3-16-11(13-9-14-16)8-15-7-5-4-6-10(15)12(17)18-2/h9-10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyWVTLOGXZJRIXBF-SNVBAGLBSA-N
XLogP0.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537697
methyl 1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylate
CID 78990366
tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537309
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372100
methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 97066427
methyl 1-[(5-chloropyrazin-2-yl)methyl]piperidine-2-carboxylate
CID 103055321
methyl 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxylate
CID 113331028
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 80710084

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate (CID 113331160) is methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate is CCn1ncnc1CN1CCCC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate?
The InChIKey is WVTLOGXZJRIXBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-16-11(13-9-14-16)8-15-7-5-4-6-10(15)12(17)18-2/h9-10H,3-8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 113331160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).