1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C16H21NO2 — CID 166708569

IUPAC1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C23CC2CN(C(=O)O)C3)cc1
InChIInChI=1S/C16H21NO2/c1-15(2,3)11-4-6-12(7-5-11)16-8-13(16)9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyFKZBPAQFZXGGOB-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.24
Rot. Bonds1

About 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 166708569) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID166708569
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C23CC2CN(C(=O)O)C3)cc1
InChIInChI=1S/C16H21NO2/c1-15(2,3)11-4-6-12(7-5-11)16-8-13(16)9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyFKZBPAQFZXGGOB-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R,3R)-3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
CID 166718526
(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98076944
2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 163422804
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
CID 59370187
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 141279668
1-(4-tert-butylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719789
1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
CID 76569173
tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90845679
methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
CID 166718104
1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135307100
N-[[3-[4-(3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75305852

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 166708569) is 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)c1ccc(C23CC2CN(C(=O)O)C3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FKZBPAQFZXGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2,3)11-4-6-12(7-5-11)16-8-13(16)9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 166708569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).