1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C13H13F2NO3 — CID 134367801

IUPAC1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2(c3cc(F)cc(F)c3)CC2CC1O
InChIInChI=1S/C13H13F2NO3/c14-9-1-7(2-10(15)4-9)13-5-8(13)3-11(17)16(6-13)12(18)19/h1-2,4,8,11,17H,3,5-6H2,(H,18,19)
InChIKeyWEALPWLYSWHMFT-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.92
Rot. Bonds1

About 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 134367801) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID134367801
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2(c3cc(F)cc(F)c3)CC2CC1O
InChIInChI=1S/C13H13F2NO3/c14-9-1-7(2-10(15)4-9)13-5-8(13)3-11(17)16(6-13)12(18)19/h1-2,4,8,11,17H,3,5-6H2,(H,18,19)
InChIKeyWEALPWLYSWHMFT-UHFFFAOYSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 134367801) is 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1CC2(c3cc(F)cc(F)c3)CC2CC1O.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is WEALPWLYSWHMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-1-7(2-10(15)4-9)13-5-8(13)3-11(17)16(6-13)12(18)19/h1-2,4,8,11,17H,3,5-6H2,(H,18,19).
What are the key properties of 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 134367801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).