methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate

C19H26N4O2 — CID 124890574

IUPACmethyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)CN(Cc2ncnn2C(C)C)C1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-18(20-13-21-23)12-22-10-16(15-7-5-4-6-8-15)9-17(11-22)19(24)25-3/h4-8,13-14,16-17H,9-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyWPIPQWWGVTWTLF-IRXDYDNUSA-N
MW342.44 g/mol
LogP2.64
Rot. Bonds5

About methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate

methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate (PubChem CID 124890574) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
PubChem CID124890574
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Namemethyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)CN(Cc2ncnn2C(C)C)C1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-18(20-13-21-23)12-22-10-16(15-7-5-4-6-8-15)9-17(11-22)19(24)25-3/h4-8,13-14,16-17H,9-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyWPIPQWWGVTWTLF-IRXDYDNUSA-N
XLogP2.64
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate (CID 124890574) is methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate is COC(=O)[C@H]1C[C@H](c2ccccc2)CN(Cc2ncnn2C(C)C)C1.
What is the InChIKey of methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
The InChIKey is WPIPQWWGVTWTLF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14(2)23-18(20-13-21-23)12-22-10-16(15-7-5-4-6-8-15)9-17(11-22)19(24)25-3/h4-8,13-14,16-17H,9-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate?
methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-5-phenyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 124890574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).