tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate

C28H36N4O4 — CID 67987380

IUPACtert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCOc1ccc(CCn2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C28H36N4O4/c1-28(2,3)36-27(33)31-16-15-24(26(19-31)35-20-22-8-6-5-7-9-22)25-18-32(30-29-25)17-14-21-10-12-23(34-4)13-11-21/h5-13,18,24,26H,14-17,19-20H2,1-4H3/t24-,26+/m0/s1
InChIKeyDLZZGMABDLVWSA-AZGAKELHSA-N
MW492.62 g/mol
LogP4.84
Rot. Bonds8

About tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 67987380) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID67987380
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCOc1ccc(CCn2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C28H36N4O4/c1-28(2,3)36-27(33)31-16-15-24(26(19-31)35-20-22-8-6-5-7-9-22)25-18-32(30-29-25)17-14-21-10-12-23(34-4)13-11-21/h5-13,18,24,26H,14-17,19-20H2,1-4H3/t24-,26+/m0/s1
InChIKeyDLZZGMABDLVWSA-AZGAKELHSA-N
XLogP4.84
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate (CID 67987380) is tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate is COc1ccc(CCn2cc([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3OCc3ccccc3)nn2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is DLZZGMABDLVWSA-AZGAKELHSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,3)36-27(33)31-16-15-24(26(19-31)35-20-22-8-6-5-7-9-22)25-18-32(30-29-25)17-14-21-10-12-23(34-4)13-11-21/h5-13,18,24,26H,14-17,19-20H2,1-4H3/t24-,26+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 67987380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).