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

C22H19FN2O3 — CID 54650317

IUPAC(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]1CO
InChIInChI=1S/C22H19FN2O3/c1-28-14-21(27)25-19(12-24)22(20(25)13-26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)23/h2-5,7-8,10-11,19-20,22,26H,13-14H2,1H3/t19-,20-,22-/m1/s1
InChIKeyRYVMIZLNPDNPES-KCZVDYSFSA-N
MW378.40 g/mol
LogP2.05
Rot. Bonds4

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

(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (PubChem CID 54650317) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
PubChem CID54650317
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
SMILESCOCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]1CO
InChIInChI=1S/C22H19FN2O3/c1-28-14-21(27)25-19(12-24)22(20(25)13-26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)23/h2-5,7-8,10-11,19-20,22,26H,13-14H2,1H3/t19-,20-,22-/m1/s1
InChIKeyRYVMIZLNPDNPES-KCZVDYSFSA-N
XLogP2.05
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile (CID 54650317) is (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is COCC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H]1CO.
What is the InChIKey of (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
The InChIKey is RYVMIZLNPDNPES-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-28-14-21(27)25-19(12-24)22(20(25)13-26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)23/h2-5,7-8,10-11,19-20,22,26H,13-14H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile has a molecular weight of 378.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).