methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate

C14H17NO3S — CID 14105123

IUPACmethyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate
SMILESCC[C@H]1C(=O)N(CC(=O)OC)[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-3-11-13(17)15(9-12(16)18-2)14(11)19-10-7-5-4-6-8-10/h4-8,11,14H,3,9H2,1-2H3/t11-,14+/m0/s1
InChIKeyUITGFKXIJVQJPL-SMDDNHRTSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate

methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate (PubChem CID 14105123) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate
PubChem CID14105123
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate
SMILESCC[C@H]1C(=O)N(CC(=O)OC)[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H17NO3S/c1-3-11-13(17)15(9-12(16)18-2)14(11)19-10-7-5-4-6-8-10/h4-8,11,14H,3,9H2,1-2H3/t11-,14+/m0/s1
InChIKeyUITGFKXIJVQJPL-SMDDNHRTSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate (CID 14105123) is methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate is CC[C@H]1C(=O)N(CC(=O)OC)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate?
The InChIKey is UITGFKXIJVQJPL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-11-13(17)15(9-12(16)18-2)14(11)19-10-7-5-4-6-8-10/h4-8,11,14H,3,9H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate?
methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate has a molecular weight of 279.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]acetate is sourced from PubChem (CID 14105123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).