(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile

C23H21FN2O2 — CID 54650145

IUPAC(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile
SMILESCC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1
InChIInChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyDGEMMPDKDCWCNC-BHDDXSALSA-N
MW376.43 g/mol
LogP3.33
Rot. Bonds3

About (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile

(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile (PubChem CID 54650145) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile
PubChem CID54650145
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile
SMILESCC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1
InChIInChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyDGEMMPDKDCWCNC-BHDDXSALSA-N
XLogP3.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile (CID 54650145) is (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile is CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1.
What is the InChIKey of (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile?
The InChIKey is DGEMMPDKDCWCNC-BHDDXSALSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile?
(2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile has a molecular weight of 376.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54650145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).