2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid

C10H17NO2 — CID 83817259

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CC2CC2C1
InChIInChI=1S/C10H17NO2/c1-6(2)9(10(12)13)11-4-7-3-8(7)5-11/h6-9H,3-5H2,1-2H3,(H,12,13)
InChIKeyBOKKDMNWUUMCEE-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.05
Rot. Bonds3

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid

2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid (PubChem CID 83817259) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid
PubChem CID83817259
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CC2CC2C1
InChIInChI=1S/C10H17NO2/c1-6(2)9(10(12)13)11-4-7-3-8(7)5-11/h6-9H,3-5H2,1-2H3,(H,12,13)
InChIKeyBOKKDMNWUUMCEE-UHFFFAOYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid
CID 42234068
3-methyl-2-(3-propan-2-ylazetidin-1-yl)butanoic acid
CID 79687679
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-methylbutanoic acid
CID 127020427
3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
CID 43585421
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
CID 64681029
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998
(2R)-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]butanoic acid
CID 42309455
3-methyl-2-(3-methylazetidin-1-yl)pentanoic acid
CID 79687657
3-methyl-2-morpholin-4-ylbutanoic acid
CID 43104020
2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
CID 22683944
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid (CID 83817259) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CC2CC2C1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid?
The InChIKey is BOKKDMNWUUMCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6(2)9(10(12)13)11-4-7-3-8(7)5-11/h6-9H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 83817259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).