tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate

C29H34N2O2 — CID 90406341

IUPACtert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-29(2,3)33-28(32)31(20-24-15-9-5-10-16-24)27-22-30(19-23-13-7-4-8-14-23)21-26(27)25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3
InChIKeyWASQFQXHIVDWQL-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate

tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate (PubChem CID 90406341) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
PubChem CID90406341
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nametert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-29(2,3)33-28(32)31(20-24-15-9-5-10-16-24)27-22-30(19-23-13-7-4-8-14-23)21-26(27)25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3
InChIKeyWASQFQXHIVDWQL-UHFFFAOYSA-N
XLogP6.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234843
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 163403918
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
CID 140627422
ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 125180442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate (CID 90406341) is tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CN(Cc2ccccc2)CC1c1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate?
The InChIKey is WASQFQXHIVDWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-29(2,3)33-28(32)31(20-24-15-9-5-10-16-24)27-22-30(19-23-13-7-4-8-14-23)21-26(27)25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate?
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate has a molecular weight of 442.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 90406341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).