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

C22H22N2O3 — CID 54650867

IUPAC(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
SMILESCOc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C22H22N2O3/c1-27-20-5-3-2-4-17(20)14-6-8-15(9-7-14)21-18(12-23)24(19(21)13-25)22(26)16-10-11-16/h2-9,16,18-19,21,25H,10-11,13H2,1H3/t18-,19+,21-/m1/s1
InChIKeyYURMPHYPNUIQPQ-SVFBPWRDSA-N
MW362.43 g/mol
LogP2.95
Rot. Bonds5

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

(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile (PubChem CID 54650867) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
PubChem CID54650867
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
SMILESCOc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C22H22N2O3/c1-27-20-5-3-2-4-17(20)14-6-8-15(9-7-14)21-18(12-23)24(19(21)13-25)22(26)16-10-11-16/h2-9,16,18-19,21,25H,10-11,13H2,1H3/t18-,19+,21-/m1/s1
InChIKeyYURMPHYPNUIQPQ-SVFBPWRDSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile (CID 54650867) is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile is COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1.
What is the InChIKey of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
The InChIKey is YURMPHYPNUIQPQ-SVFBPWRDSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-27-20-5-3-2-4-17(20)14-6-8-15(9-7-14)21-18(12-23)24(19(21)13-25)22(26)16-10-11-16/h2-9,16,18-19,21,25H,10-11,13H2,1H3/t18-,19+,21-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-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,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54650867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).