tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate

C26H33N3O4 — CID 162645065

IUPACtert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-22-11-10-20(32-4)12-21(22)23(30)27-17-26-13-19(14-26)16-29(26)15-18-8-6-5-7-9-18/h5-12,19H,13-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyIZFHRQHPCMUSGV-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate

tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate (PubChem CID 162645065) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate
PubChem CID162645065
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-22-11-10-20(32-4)12-21(22)23(30)27-17-26-13-19(14-26)16-29(26)15-18-8-6-5-7-9-18/h5-12,19H,13-17H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyIZFHRQHPCMUSGV-UHFFFAOYSA-N
XLogP4.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate (CID 162645065) is tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1.
What is the InChIKey of tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate?
The InChIKey is IZFHRQHPCMUSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-25(2,3)33-24(31)28-22-11-10-20(32-4)12-21(22)23(30)27-17-26-13-19(14-26)16-29(26)15-18-8-6-5-7-9-18/h5-12,19H,13-17H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate?
tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 162645065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).