(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile

C20H19FN2O3 — CID 54650236

IUPAC(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C20H19FN2O3/c1-26-12-19(25)23-17(10-22)20(18(23)11-24)14-7-5-13(6-8-14)15-3-2-4-16(21)9-15/h2-9,17-18,20,24H,11-12H2,1H3/t17-,18+,20+/m1/s1
InChIKeyQCLTUJIBAMFGJE-HBFSDRIKSA-N
MW354.38 g/mol
LogP2.32
Rot. Bonds5

About (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile

(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (PubChem CID 54650236) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
PubChem CID54650236
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C20H19FN2O3/c1-26-12-19(25)23-17(10-22)20(18(23)11-24)14-7-5-13(6-8-14)15-3-2-4-16(21)9-15/h2-9,17-18,20,24H,11-12H2,1H3/t17-,18+,20+/m1/s1
InChIKeyQCLTUJIBAMFGJE-HBFSDRIKSA-N
XLogP2.32
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (CID 54650236) is (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is COCC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The InChIKey is QCLTUJIBAMFGJE-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-26-12-19(25)23-17(10-22)20(18(23)11-24)14-7-5-13(6-8-14)15-3-2-4-16(21)9-15/h2-9,17-18,20,24H,11-12H2,1H3/t17-,18+,20+/m1/s1.
What are the key properties of (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile has a molecular weight of 354.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).