(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile

C21H21N3O2 — CID 54650749

IUPAC(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C21H21N3O2/c22-11-18-20(19(13-25)24(18)21(26)16-3-1-4-16)15-8-6-14(7-9-15)17-5-2-10-23-12-17/h2,5-10,12,16,18-20,25H,1,3-4,13H2/t18-,19-,20-/m0/s1
InChIKeyQDDJNUDQWNSFRF-UFYCRDLUSA-N
MW347.42 g/mol
LogP2.73
Rot. Bonds4

About (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile

(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile (PubChem CID 54650749) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
PubChem CID54650749
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1
InChIInChI=1S/C21H21N3O2/c22-11-18-20(19(13-25)24(18)21(26)16-3-1-4-16)15-8-6-14(7-9-15)17-5-2-10-23-12-17/h2,5-10,12,16,18-20,25H,1,3-4,13H2/t18-,19-,20-/m0/s1
InChIKeyQDDJNUDQWNSFRF-UFYCRDLUSA-N
XLogP2.73
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54651035
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 134830257
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650884
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650867
(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650863
4-[4-[(2R,3R,4R)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650833
3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650047
(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650367
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650372
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651153

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile (CID 54650749) is (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile is N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)C1CCC1.
What is the InChIKey of (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
The InChIKey is QDDJNUDQWNSFRF-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-11-18-20(19(13-25)24(18)21(26)16-3-1-4-16)15-8-6-14(7-9-15)17-5-2-10-23-12-17/h2,5-10,12,16,18-20,25H,1,3-4,13H2/t18-,19-,20-/m0/s1.
What are the key properties of (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile?
(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).