dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate

C12H17NO5S — CID 15511996

IUPACdimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate
SMILESCC[C@H]1C(=O)N[C@@H]1S/C(=C/C(=O)OC)CC(=O)OC
InChIInChI=1S/C12H17NO5S/c1-4-8-11(16)13-12(8)19-7(5-9(14)17-2)6-10(15)18-3/h5,8,12H,4,6H2,1-3H3,(H,13,16)/b7-5+/t8-,12+/m0/s1
InChIKeyOMHSGPMONOEYMO-PTWJVPJASA-N
MW287.34 g/mol
LogP0.82
Rot. Bonds6

About dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate

dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate (PubChem CID 15511996) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate
PubChem CID15511996
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namedimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate
SMILESCC[C@H]1C(=O)N[C@@H]1S/C(=C/C(=O)OC)CC(=O)OC
InChIInChI=1S/C12H17NO5S/c1-4-8-11(16)13-12(8)19-7(5-9(14)17-2)6-10(15)18-3/h5,8,12H,4,6H2,1-3H3,(H,13,16)/b7-5+/t8-,12+/m0/s1
InChIKeyOMHSGPMONOEYMO-PTWJVPJASA-N
XLogP0.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
CID 131227250
(3S,4R)-4-acetyl-3-ethylazetidin-2-one
CID 131846194
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695
methyl 3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 131865724
ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
CID 135039952
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
CID 70452868
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 88690615
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
dimethyl 3-(chloromethylamino)pent-2-enedioate
CID 173367879
3-acetylaziridin-2-one;methyl (3S)-3-methylhexanoate
CID 175205982

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate?
The IUPAC name of dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate (CID 15511996) is dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate.
What is the SMILES notation for dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate?
The canonical SMILES for dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate is CC[C@H]1C(=O)N[C@@H]1S/C(=C/C(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate?
The InChIKey is OMHSGPMONOEYMO-PTWJVPJASA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-8-11(16)13-12(8)19-7(5-9(14)17-2)6-10(15)18-3/h5,8,12H,4,6H2,1-3H3,(H,13,16)/b7-5+/t8-,12+/m0/s1.
What are the key properties of dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate?
dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate has a molecular weight of 287.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3-[(2R,3S)-3-ethyl-4-oxoazetidin-2-yl]sulfanylpent-2-enedioate is sourced from PubChem (CID 15511996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).