(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid

C13H14FNO3 — CID 70439735

IUPAC(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14FNO3/c14-7-6-10-11(13(17)18)15(12(10)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyNOKNUFBFQIVREF-MNOVXSKESA-N
MW251.26 g/mol
LogP1.46
Rot. Bonds5

About (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 70439735) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID70439735
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H14FNO3/c14-7-6-10-11(13(17)18)15(12(10)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyNOKNUFBFQIVREF-MNOVXSKESA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid (CID 70439735) is (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCF)C(=O)N1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NOKNUFBFQIVREF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H14FNO3/c14-7-6-10-11(13(17)18)15(12(10)16)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-benzyl-3-(2-fluoroethyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 70439735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).