(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

C22H26N2O3 — CID 54650281

IUPAC(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCOCC3)[C@H]2CO)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-4-5-16-6-8-17(9-7-16)21-19(14-23)24(20(21)15-25)22(26)18-10-12-27-13-11-18/h6-9,18-21,25H,2-3,10-13,15H2,1H3/t19-,20+,21-/m1/s1
InChIKeyNAAUMJMVSZXHSJ-QHAWAJNXSA-N
MW366.46 g/mol
LogP2.44
Rot. Bonds4

About (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile

(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650281) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650281
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCOCC3)[C@H]2CO)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-4-5-16-6-8-17(9-7-16)21-19(14-23)24(20(21)15-25)22(26)18-10-12-27-13-11-18/h6-9,18-21,25H,2-3,10-13,15H2,1H3/t19-,20+,21-/m1/s1
InChIKeyNAAUMJMVSZXHSJ-QHAWAJNXSA-N
XLogP2.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650281) is (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCOCC3)[C@H]2CO)cc1.
What is the InChIKey of (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is NAAUMJMVSZXHSJ-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-4-5-16-6-8-17(9-7-16)21-19(14-23)24(20(21)15-25)22(26)18-10-12-27-13-11-18/h6-9,18-21,25H,2-3,10-13,15H2,1H3/t19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 366.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).