tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate

C20H28N4O3 — CID 67967120

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](O)C1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-10-16(18(25)14-23)17-13-24(22-21-17)12-9-15-7-5-4-6-8-15/h4-8,13,16,18,25H,9-12,14H2,1-3H3/t16-,18+/m0/s1
InChIKeyMYTVIXVJDJFVHV-FUHWJXTLSA-N
MW372.47 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate (PubChem CID 67967120) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate
PubChem CID67967120
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](O)C1
InChIInChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-10-16(18(25)14-23)17-13-24(22-21-17)12-9-15-7-5-4-6-8-15/h4-8,13,16,18,25H,9-12,14H2,1-3H3/t16-,18+/m0/s1
InChIKeyMYTVIXVJDJFVHV-FUHWJXTLSA-N
XLogP2.61
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate (CID 67967120) is tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is MYTVIXVJDJFVHV-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,3)27-19(26)23-11-10-16(18(25)14-23)17-13-24(22-21-17)12-9-15-7-5-4-6-8-15/h4-8,13,16,18,25H,9-12,14H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[1-(2-phenylethyl)triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67967120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).