ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate

C14H17NO5S — CID 22506776

IUPACethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate
SMILESC=COC(=O)N1CC(O)(C(c2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C14H17NO5S/c1-3-20-13(16)15-9-14(17,10-15)12(21(2,18)19)11-7-5-4-6-8-11/h3-8,12,17H,1,9-10H2,2H3
InChIKeyDUWZNTKFWWHXIA-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.10
Rot. Bonds4

About ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate

ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate (PubChem CID 22506776) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate
PubChem CID22506776
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate
SMILESC=COC(=O)N1CC(O)(C(c2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C14H17NO5S/c1-3-20-13(16)15-9-14(17,10-15)12(21(2,18)19)11-7-5-4-6-8-11/h3-8,12,17H,1,9-10H2,2H3
InChIKeyDUWZNTKFWWHXIA-UHFFFAOYSA-N
XLogP1.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate (CID 22506776) is ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate is C=COC(=O)N1CC(O)(C(c2ccccc2)S(C)(=O)=O)C1.
What is the InChIKey of ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate?
The InChIKey is DUWZNTKFWWHXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-13(16)15-9-14(17,10-15)12(21(2,18)19)11-7-5-4-6-8-11/h3-8,12,17H,1,9-10H2,2H3.
What are the key properties of ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate?
ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-hydroxy-3-[methylsulfonyl(phenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 22506776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).