(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C15H13F2NO5 — CID 135117138

IUPAC(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H13F2NO5/c16-9-2-1-8(10(17)4-9)3-11(19)18-6-14(12(20)21)5-15(14,7-18)13(22)23/h1-2,4H,3,5-7H2,(H,20,21)(H,22,23)/t14-,15+
InChIKeyPNHHGKJFNPTKLR-GASCZTMLSA-N
MW325.27 g/mol
LogP0.90
Rot. Bonds4

About (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135117138) has the molecular formula C15H13F2NO5 and a molecular weight of 325.27 g/mol. Its IUPAC name is (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135117138
Molecular FormulaC15H13F2NO5
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H13F2NO5/c16-9-2-1-8(10(17)4-9)3-11(19)18-6-14(12(20)21)5-15(14,7-18)13(22)23/h1-2,4H,3,5-7H2,(H,20,21)(H,22,23)/t14-,15+
InChIKeyPNHHGKJFNPTKLR-GASCZTMLSA-N
XLogP0.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135117138) is (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(Cc1ccc(F)cc1F)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is PNHHGKJFNPTKLR-GASCZTMLSA-N. The full InChI is InChI=1S/C15H13F2NO5/c16-9-2-1-8(10(17)4-9)3-11(19)18-6-14(12(20)21)5-15(14,7-18)13(22)23/h1-2,4H,3,5-7H2,(H,20,21)(H,22,23)/t14-,15+.
What are the key properties of (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 325.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).