tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate

C27H35NO2 — CID 155112942

IUPACtert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC1CC2(N(Cc3ccccc3)C(=O)OC(C)(C)C)CCC1(c1ccccc1)CC2
InChIInChI=1S/C27H35NO2/c1-21-19-26(15-17-27(21,18-16-26)23-13-9-6-10-14-23)28(24(29)30-25(2,3)4)20-22-11-7-5-8-12-22/h5-14,21H,15-20H2,1-4H3
InChIKeyZHQVYQIRDUCWKQ-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.71
Rot. Bonds4

About tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate

tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 155112942) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
PubChem CID155112942
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nametert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC1CC2(N(Cc3ccccc3)C(=O)OC(C)(C)C)CCC1(c1ccccc1)CC2
InChIInChI=1S/C27H35NO2/c1-21-19-26(15-17-27(21,18-16-26)23-13-9-6-10-14-23)28(24(29)30-25(2,3)4)20-22-11-7-5-8-12-22/h5-14,21H,15-20H2,1-4H3
InChIKeyZHQVYQIRDUCWKQ-UHFFFAOYSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130435969
tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 159134900
tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
CID 146204048
tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130450702
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
CID 89477897
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 175777297
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 155112942) is tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is CC1CC2(N(Cc3ccccc3)C(=O)OC(C)(C)C)CCC1(c1ccccc1)CC2.
What is the InChIKey of tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is ZHQVYQIRDUCWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-21-19-26(15-17-27(21,18-16-26)23-13-9-6-10-14-23)28(24(29)30-25(2,3)4)20-22-11-7-5-8-12-22/h5-14,21H,15-20H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate?
tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 405.58 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 155112942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).