(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

C13H11FNO3- — CID 11877569

IUPAC(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/p-1/t8-,10-,11-/m1/s1
InChIKeyGDVQTWSMSQVCRX-FBIMIBRVSA-M
MW248.23 g/mol
LogP0.04
Rot. Bonds2

About (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 11877569) has the molecular formula C13H11FNO3- and a molecular weight of 248.23 g/mol. Its IUPAC name is (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID11877569
Molecular FormulaC13H11FNO3-
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/p-1/t8-,10-,11-/m1/s1
InChIKeyGDVQTWSMSQVCRX-FBIMIBRVSA-M
XLogP0.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 11877569) is (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is O=C([O-])[C@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GDVQTWSMSQVCRX-FBIMIBRVSA-M. The full InChI is InChI=1S/C13H12FNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)/p-1/t8-,10-,11-/m1/s1.
What are the key properties of (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 11877569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).