tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate

C25H33N3O2 — CID 23577316

IUPACtert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CC1CC2CCC(C1)N2Cc1ccccc1)c1ccncc1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)28(21-11-13-26-14-12-21)18-20-15-22-9-10-23(16-20)27(22)17-19-7-5-4-6-8-19/h4-8,11-14,20,22-23H,9-10,15-18H2,1-3H3
InChIKeySBJAIMZUFKUNBF-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate

tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate (PubChem CID 23577316) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate
PubChem CID23577316
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nametert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CC1CC2CCC(C1)N2Cc1ccccc1)c1ccncc1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)28(21-11-13-26-14-12-21)18-20-15-22-9-10-23(16-20)27(22)17-19-7-5-4-6-8-19/h4-8,11-14,20,22-23H,9-10,15-18H2,1-3H3
InChIKeySBJAIMZUFKUNBF-UHFFFAOYSA-N
XLogP5.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate with MolForge

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Related Compounds

tert-butyl N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-N-pyridin-4-ylcarbamate
CID 23577314
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
tert-butyl N-(cyclopropylmethyl)-N-[4-(hydroxymethyl)phenyl]carbamate
CID 153425981
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
N-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)propanamide
CID 10895457
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 22001671
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate (CID 23577316) is tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate is CC(C)(C)OC(=O)N(CC1CC2CCC(C1)N2Cc1ccccc1)c1ccncc1.
What is the InChIKey of tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate?
The InChIKey is SBJAIMZUFKUNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)28(21-11-13-26-14-12-21)18-20-15-22-9-10-23(16-20)27(22)17-19-7-5-4-6-8-19/h4-8,11-14,20,22-23H,9-10,15-18H2,1-3H3.
What are the key properties of tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate has a molecular weight of 407.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 23577316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).