tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate

C40H45N3O5 — CID 59824361

IUPACtert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(C#N)N1Cc1ccccc1
InChIInChI=1S/C40H45N3O5/c1-40(2,3)48-39(44)42-25-35-37(46-28-32-20-12-6-13-21-32)38(47-29-33-22-14-7-15-23-33)36(45-27-31-18-10-5-11-19-31)34(24-41)43(35)26-30-16-8-4-9-17-30/h4-23,34-38H,25-29H2,1-3H3,(H,42,44)
InChIKeyYGWYNDHWHIBABX-UHFFFAOYSA-N
MW647.82 g/mol
LogP7.04
Rot. Bonds13

About tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate (PubChem CID 59824361) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate
PubChem CID59824361
Molecular FormulaC40H45N3O5
Molecular Weight647.82 g/mol
Exact Mass647.34
IUPAC Nametert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(C#N)N1Cc1ccccc1
InChIInChI=1S/C40H45N3O5/c1-40(2,3)48-39(44)42-25-35-37(46-28-32-20-12-6-13-21-32)38(47-29-33-22-14-7-15-23-33)36(45-27-31-18-10-5-11-19-31)34(24-41)43(35)26-30-16-8-4-9-17-30/h4-23,34-38H,25-29H2,1-3H3,(H,42,44)
InChIKeyYGWYNDHWHIBABX-UHFFFAOYSA-N
XLogP7.04
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
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tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11151138
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
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CID 150065118
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
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CID 18665279
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
(2R,3S,4S,5S)-5-ethyl-1-hydroxy-4-methyl-3-phenylmethoxypyrrolidine-2-carbonitrile
CID 159810058
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate (CID 59824361) is tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(C#N)N1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate?
The InChIKey is YGWYNDHWHIBABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-40(2,3)48-39(44)42-25-35-37(46-28-32-20-12-6-13-21-32)38(47-29-33-22-14-7-15-23-33)36(45-27-31-18-10-5-11-19-31)34(24-41)43(35)26-30-16-8-4-9-17-30/h4-23,34-38H,25-29H2,1-3H3,(H,42,44).
What are the key properties of tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate has a molecular weight of 647.82 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 59824361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).