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

C24H22N2O3 — CID 54650081

IUPAC(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
SMILESCOc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23-/m1/s1
InChIKeyVFHDDKSZNLSDOB-FUPPJEDESA-N
MW386.45 g/mol
LogP2.68
Rot. Bonds4

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

(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile (PubChem CID 54650081) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
PubChem CID54650081
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
SMILESCOc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23-/m1/s1
InChIKeyVFHDDKSZNLSDOB-FUPPJEDESA-N
XLogP2.68
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650074
(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-(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
(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 71760894
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650849
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 134830257
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651153
(2R,3R,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651151
(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650317
(2R,3S,4S)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650282

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile (CID 54650081) is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile is COc1ccccc1C#Cc1ccc([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-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is VFHDDKSZNLSDOB-FUPPJEDESA-N. The full InChI is InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 386.45 g/mol, XLogP of 2.68, 4 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-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 54650081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).