tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H21NO3 — CID 58725228

IUPACtert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccc([C@@]23CC2C(=O)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C17H21NO3/c1-11-5-7-12(8-6-11)17-9-13(17)14(19)18(10-17)15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3/t13?,17-/m0/s1
InChIKeyWIJCULWTVANGPP-RUINGEJQSA-N
MW287.36 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 58725228) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID58725228
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nametert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccc([C@@]23CC2C(=O)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C17H21NO3/c1-11-5-7-12(8-6-11)17-9-13(17)14(19)18(10-17)15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3/t13?,17-/m0/s1
InChIKeyWIJCULWTVANGPP-RUINGEJQSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 151181116
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CID 145068213
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71739133
tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
CID 3131606
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
CID 170166861
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 58725228) is tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1ccc([C@@]23CC2C(=O)N(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WIJCULWTVANGPP-RUINGEJQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-5-7-12(8-6-11)17-9-13(17)14(19)18(10-17)15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3/t13?,17-/m0/s1.
What are the key properties of tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(4-methylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 58725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).