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

C22H24N2O3 — CID 54650112

IUPAC(2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1
InChIInChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20+/m0/s1
InChIKeyPBPFKUQGSPUXQC-SLFFLAALSA-N
MW364.45 g/mol
LogP1.93
Rot. Bonds3

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

(2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650112) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650112
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1
InChIInChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20+/m0/s1
InChIKeyPBPFKUQGSPUXQC-SLFFLAALSA-N
XLogP1.93
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650721
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650511
(2S,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650758
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651010
(2S,3S,4R)-2-cyano-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 60183449
(2R,3R,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile
CID 54650117
(2S,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile
CID 54650119
(2R,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650120
(2S,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650512
(2R,3S,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650513
(2S,3R,4R)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650514
(2S,3S,4R)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650515

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650112) is (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1.
What is the InChIKey of (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is PBPFKUQGSPUXQC-SLFFLAALSA-N. The full InChI is InChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20+/m0/s1.
What are the key properties of (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).