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

C20H22N2O2 — CID 54650849

IUPAC(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C20H22N2O2/c1-2-3-4-5-14-6-8-15(9-7-14)19-17(12-21)22(18(19)13-23)20(24)16-10-11-16/h6-9,16-19,23H,2-3,10-11,13H2,1H3/t17-,18+,19-/m1/s1
InChIKeyKSNPWQPXJPHWCC-CEXWTWQISA-N
MW322.41 g/mol
LogP2.43
Rot. Bonds4

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

(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650849) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650849
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1
InChIInChI=1S/C20H22N2O2/c1-2-3-4-5-14-6-8-15(9-7-14)19-17(12-21)22(18(19)13-23)20(24)16-10-11-16/h6-9,16-19,23H,2-3,10-11,13H2,1H3/t17-,18+,19-/m1/s1
InChIKeyKSNPWQPXJPHWCC-CEXWTWQISA-N
XLogP2.43
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650849) is (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#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-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is KSNPWQPXJPHWCC-CEXWTWQISA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-3-4-5-14-6-8-15(9-7-14)19-17(12-21)22(18(19)13-23)20(24)16-10-11-16/h6-9,16-19,23H,2-3,10-11,13H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).