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

C22H22N2O3 — CID 134830257

IUPAC(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-27-18-10-8-15(9-11-18)14-2-4-16(5-3-14)21-19(12-23)24(20(21)13-25)22(26)17-6-7-17/h2-5,8-11,17,19-21,25H,6-7,13H2,1H3/t19-,20-,21-/m1/s1
InChIKeyQNBIMIRTBNPDGE-NJDAHSKKSA-N
MW362.43 g/mol
LogP2.95
Rot. Bonds5

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

(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile (PubChem CID 134830257) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
PubChem CID134830257
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-27-18-10-8-15(9-11-18)14-2-4-16(5-3-14)21-19(12-23)24(20(21)13-25)22(26)17-6-7-17/h2-5,8-11,17,19-21,25H,6-7,13H2,1H3/t19-,20-,21-/m1/s1
InChIKeyQNBIMIRTBNPDGE-NJDAHSKKSA-N
XLogP2.95
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile with MolForge

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Related Compounds

(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
(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650074
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650081
(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650080
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650849
(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
CID 54650749
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 71760894
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile (CID 134830257) is (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile is COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)cc1.
What is the InChIKey of (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The InChIKey is QNBIMIRTBNPDGE-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-27-18-10-8-15(9-11-18)14-2-4-16(5-3-14)21-19(12-23)24(20(21)13-25)22(26)17-6-7-17/h2-5,8-11,17,19-21,25H,6-7,13H2,1H3/t19-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile has a molecular weight of 362.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 134830257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).