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

C12H13NO2 — CID 83819594

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2CC2C1
InChIInChI=1S/C12H13NO2/c14-12(15)10-3-1-2-4-11(10)13-6-8-5-9(8)7-13/h1-4,8-9H,5-7H2,(H,14,15)
InChIKeyWNGOLQIWWPEYNH-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.84
Rot. Bonds2

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (PubChem CID 83819594) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
PubChem CID83819594
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2CC2C1
InChIInChI=1S/C12H13NO2/c14-12(15)10-3-1-2-4-11(10)13-6-8-5-9(8)7-13/h1-4,8-9H,5-7H2,(H,14,15)
InChIKeyWNGOLQIWWPEYNH-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 105448715
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CID 82537818
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
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2-(4-phenylpiperidin-1-yl)benzoic acid
CID 125468631
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363
2-(2-bromomorpholin-4-yl)benzoic acid
CID 175327642
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-pyrrolidin-1-ylphenyl)methanone
CID 156607712
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid (CID 83819594) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid is O=C(O)c1ccccc1N1CC2CC2C1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
The InChIKey is WNGOLQIWWPEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12(15)10-3-1-2-4-11(10)13-6-8-5-9(8)7-13/h1-4,8-9H,5-7H2,(H,14,15).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid?
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.84, 2 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)benzoic acid is sourced from PubChem (CID 83819594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).