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

C13H22N4O2 — CID 113331061

IUPACmethyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCCCn1ncnc1CN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C13H22N4O2/c1-3-6-17-12(14-10-15-17)9-16-7-4-5-11(8-16)13(18)19-2/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyKLGQWUPOQCJJTA-NSHDSACASA-N
MW266.34 g/mol
LogP1.07
Rot. Bonds5

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

methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate (PubChem CID 113331061) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
PubChem CID113331061
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Namemethyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCCCn1ncnc1CN1CCC[C@H](C(=O)OC)C1
InChIInChI=1S/C13H22N4O2/c1-3-6-17-12(14-10-15-17)9-16-7-4-5-11(8-16)13(18)19-2/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyKLGQWUPOQCJJTA-NSHDSACASA-N
XLogP1.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 115537106
ethyl (3R)-1-[(1-propyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 81337751
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537309
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
methyl 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxylate
CID 113331028
methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
CID 113331160
methyl (3S)-1-[(5-chloropyrazin-2-yl)methyl]piperidine-3-carboxylate
CID 103055325
[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 163351854
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115451
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate (CID 113331061) is methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate is CCCn1ncnc1CN1CCC[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The InChIKey is KLGQWUPOQCJJTA-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-6-17-12(14-10-15-17)9-16-7-4-5-11(8-16)13(18)19-2/h10-11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 113331061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).