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

C13H14FNO3 — CID 57041385

IUPAC(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8(14)10-11(13(17)18)15(12(10)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,17,18)/t8-,10-,11+/m1/s1
InChIKeyVAOAJOQYZYDFIA-IEBDPFPHSA-N
MW251.26 g/mol
LogP1.46
Rot. Bonds4

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

(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 57041385) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID57041385
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H14FNO3/c1-8(14)10-11(13(17)18)15(12(10)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,17,18)/t8-,10-,11+/m1/s1
InChIKeyVAOAJOQYZYDFIA-IEBDPFPHSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid (CID 57041385) is (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](F)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VAOAJOQYZYDFIA-IEBDPFPHSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(14)10-11(13(17)18)15(12(10)16)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,17,18)/t8-,10-,11+/m1/s1.
What are the key properties of (2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.46, 4 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-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 57041385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).