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

C22H21FN2O2 — CID 54650746

IUPAC(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C22H21FN2O2/c23-18-7-2-1-6-17(18)14-8-10-15(11-9-14)21-19(12-24)25(20(21)13-26)22(27)16-4-3-5-16/h1-2,6-11,16,19-21,26H,3-5,13H2/t19-,20+,21-/m1/s1
InChIKeySZGIAZFJUSIEGL-QHAWAJNXSA-N
MW364.42 g/mol
LogP3.47
Rot. Bonds4

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

(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650746) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650746
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C22H21FN2O2/c23-18-7-2-1-6-17(18)14-8-10-15(11-9-14)21-19(12-24)25(20(21)13-26)22(27)16-4-3-5-16/h1-2,6-11,16,19-21,26H,3-5,13H2/t19-,20+,21-/m1/s1
InChIKeySZGIAZFJUSIEGL-QHAWAJNXSA-N
XLogP3.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650746) is (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1.
What is the InChIKey of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is SZGIAZFJUSIEGL-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-7-2-1-6-17(18)14-8-10-15(11-9-14)21-19(12-24)25(20(21)13-26)22(27)16-4-3-5-16/h1-2,6-11,16,19-21,26H,3-5,13H2/t19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 364.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).