tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate

C26H32N2O3 — CID 130263932

IUPACtert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CCc2cccc(C#N)c2)cc1
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(29)28-15-14-24(21-10-12-23(30-4)13-11-21)22(18-28)9-8-19-6-5-7-20(16-19)17-27/h5-7,10-13,16,22,24H,8-9,14-15,18H2,1-4H3/t22-,24+/m1/s1
InChIKeyDDKOVJJPSPUGGN-VWNXMTODSA-N
MW420.55 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 130263932) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID130263932
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CCc2cccc(C#N)c2)cc1
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(29)28-15-14-24(21-10-12-23(30-4)13-11-21)22(18-28)9-8-19-6-5-7-20(16-19)17-27/h5-7,10-13,16,22,24H,8-9,14-15,18H2,1-4H3/t22-,24+/m1/s1
InChIKeyDDKOVJJPSPUGGN-VWNXMTODSA-N
XLogP5.54
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate (CID 130263932) is tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CCc2cccc(C#N)c2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is DDKOVJJPSPUGGN-VWNXMTODSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,3)31-25(29)28-15-14-24(21-10-12-23(30-4)13-11-21)22(18-28)9-8-19-6-5-7-20(16-19)17-27/h5-7,10-13,16,22,24H,8-9,14-15,18H2,1-4H3/t22-,24+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 130263932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).