5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid

C11H17F2NO2 — CID 163404232

IUPAC5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CC2C(C1)C2(F)F)C(=O)O
InChIInChI=1S/C11H17F2NO2/c1-7(10(15)16)3-2-4-14-5-8-9(6-14)11(8,12)13/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyUZGTZTBLYKMWID-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.68
Rot. Bonds5

About 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid

5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid (PubChem CID 163404232) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid
PubChem CID163404232
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid
SMILESCC(CCCN1CC2C(C1)C2(F)F)C(=O)O
InChIInChI=1S/C11H17F2NO2/c1-7(10(15)16)3-2-4-14-5-8-9(6-14)11(8,12)13/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyUZGTZTBLYKMWID-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2,2-Difluoroethyl)piperidin-4-yl]acetic acid
CID 45602095
3-(2,2,2-Trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122165649
1-(2,2,2-Trifluoroethyl)piperidine-3-carboxylic acid
CID 19622793
(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 28160828
2-(3,3-Difluoro-1-methylpiperidin-4-yl)acetic acid
CID 84772591
5,5-Difluoro-1-methylpiperidine-3-carboxylic acid
CID 91010840
(2R)-5-(diethylamino)-2-(trifluoromethyl)pentanoic acid;hydrochloride
CID 139557009
(2R)-5-(diethylamino)-2-(trifluoromethyl)pentanoic acid
CID 139557010
5-(Diethylamino)-2-(trifluoromethyl)pentanoic acid;hydrochloride
CID 139557011
5-(Diethylamino)-2-(trifluoromethyl)pentanoic acid
CID 139557012
5-(4,4-Difluoro-2,2-dimethylpyrrolidin-1-yl)pentanoic acid
CID 163404203
5-(3-Fluoro-3-methylpyrrolidin-1-yl)pentanoic acid
CID 163404212

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid?
The IUPAC name of 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid (CID 163404232) is 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid?
The canonical SMILES for 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid is CC(CCCN1CC2C(C1)C2(F)F)C(=O)O.
What is the InChIKey of 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid?
The InChIKey is UZGTZTBLYKMWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-7(10(15)16)3-2-4-14-5-8-9(6-14)11(8,12)13/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid?
5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid has a molecular weight of 233.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpentanoic acid is sourced from PubChem (CID 163404232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).