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

C17H20N2O3S — CID 54650088

IUPAC(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyCOUPNDMEVDHIHS-ULQDDVLXSA-N
MW332.43 g/mol
LogP1.45
Rot. Bonds4

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

(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (PubChem CID 54650088) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
PubChem CID54650088
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
SMILESCCCC#Cc1ccc([C@H]2[C@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyCOUPNDMEVDHIHS-ULQDDVLXSA-N
XLogP1.45
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.45
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 (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile (CID 54650088) is (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is CCCC#Cc1ccc([C@H]2[C@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1.
What is the InChIKey of (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
The InChIKey is COUPNDMEVDHIHS-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile?
(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile has a molecular weight of 332.43 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).