tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C24H30N2O3 — CID 11581988

IUPACtert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CN(CC(O)(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C24H30N2O3/c1-23(2,3)29-22(27)25-21-19-14-26(15-20(19)21)16-24(28,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,28H,14-16H2,1-3H3,(H,25,27)
InChIKeyQQJIGMOVBNFLFX-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 11581988) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID11581988
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CN(CC(O)(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C24H30N2O3/c1-23(2,3)29-22(27)25-21-19-14-26(15-20(19)21)16-24(28,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,28H,14-16H2,1-3H3,(H,25,27)
InChIKeyQQJIGMOVBNFLFX-UHFFFAOYSA-N
XLogP3.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 11581988) is tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)NC1C2CN(CC(O)(c3ccccc3)c3ccccc3)CC21.
What is the InChIKey of tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is QQJIGMOVBNFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-23(2,3)29-22(27)25-21-19-14-26(15-20(19)21)16-24(28,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,28H,14-16H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 394.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-hydroxy-2,2-diphenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 11581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).