(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile

C22H21N3O2 — CID 54650168

IUPAC(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1
InChIInChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21-/m0/s1
InChIKeyMYJKJHLNWUIKMG-HBMCJLEFSA-N
MW359.43 g/mol
LogP3.14
Rot. Bonds4

About (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile

(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (PubChem CID 54650168) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
PubChem CID54650168
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1
InChIInChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21-/m0/s1
InChIKeyMYJKJHLNWUIKMG-HBMCJLEFSA-N
XLogP3.14
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
CID 134828791
(2S,3S,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54649948
(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650951
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
CID 54649995
(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650007
(2R,3S,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-2-carbonitrile
CID 54650749
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746
N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651845
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651842
1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile
CID 171471841
(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650863
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650867

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile (CID 54650168) is (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1.
What is the InChIKey of (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
The InChIKey is MYJKJHLNWUIKMG-HBMCJLEFSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile?
(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).