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

C23H26N2O3 — CID 54651005

IUPAC(2S,3S,4R)-1-(cyclobutanecarbonyl)-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)C1CCC1
InChIInChI=1S/C23H26N2O3/c24-14-19-21(20(15-26)25(19)22(27)18-4-3-5-18)17-8-6-16(7-9-17)10-13-23(28)11-1-2-12-23/h6-9,18-21,26,28H,1-5,11-12,15H2/t19-,20+,21+/m1/s1
InChIKeyKRBHFPBTPTVCHO-HKBOAZHASA-N
MW378.47 g/mol
LogP2.32
Rot. Bonds3

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

(2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54651005) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54651005
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(2S,3S,4R)-1-(cyclobutanecarbonyl)-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)C1CCC1
InChIInChI=1S/C23H26N2O3/c24-14-19-21(20(15-26)25(19)22(27)18-4-3-5-18)17-8-6-16(7-9-17)10-13-23(28)11-1-2-12-23/h6-9,18-21,26,28H,1-5,11-12,15H2/t19-,20+,21+/m1/s1
InChIKeyKRBHFPBTPTVCHO-HKBOAZHASA-N
XLogP2.32
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.32
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,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651151
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651153
(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-(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
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650081
(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650074
(2R,3S,4S)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650282
(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650281
(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650080
(2S,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
CID 54651119

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54651005) is (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4R)-1-(cyclobutanecarbonyl)-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)C1CCC1.
What is the InChIKey of (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is KRBHFPBTPTVCHO-HKBOAZHASA-N. The full InChI is InChI=1S/C23H26N2O3/c24-14-19-21(20(15-26)25(19)22(27)18-4-3-5-18)17-8-6-16(7-9-17)10-13-23(28)11-1-2-12-23/h6-9,18-21,26,28H,1-5,11-12,15H2/t19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 378.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).