dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate

C16H24N2O6 — CID 11186853

IUPACdimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1N[C@@](C)(C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-6-7-18-11(12(22-3)13(18)19)10-9(14(20)23-4)8-16(2,17-10)15(21)24-5/h6,9-12,17H,1,7-8H2,2-5H3/t9-,10+,11+,12-,16-/m1/s1
InChIKeyXAASYULYMGCTTE-WYZLAVCXSA-N
MW340.38 g/mol
LogP-0.52
Rot. Bonds6

About dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate

dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 11186853) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate
PubChem CID11186853
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namedimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1N[C@@](C)(C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-6-7-18-11(12(22-3)13(18)19)10-9(14(20)23-4)8-16(2,17-10)15(21)24-5/h6,9-12,17H,1,7-8H2,2-5H3/t9-,10+,11+,12-,16-/m1/s1
InChIKeyXAASYULYMGCTTE-WYZLAVCXSA-N
XLogP-0.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (2S,3S,4S,5R)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methyl-1-prop-2-enoylpyrrolidine-2,3,4-tricarboxylate
CID 12966700
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
(3R,4S)-3-methoxy-4-[(2S,3R)-4-oxo-3-phenoxy-1-prop-2-enylazetidin-2-yl]-1-prop-2-enylazetidin-2-one
CID 11198655
methyl (1R,3S)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11504416
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 10729699
methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 101376536
[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
CID 15282392
[(1R)-3-bromo-1-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]but-3-enyl] acetate
CID 11739052
methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134
(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-oxo-1-prop-2-enylpyrrolidine-2-carbonitrile
CID 24777602
methyl 2-methoxy-5,5-dimethyloxolane-3-carboxylate
CID 165353445
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate (CID 11186853) is dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate is C=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1N[C@@](C)(C(=O)OC)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is XAASYULYMGCTTE-WYZLAVCXSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-6-7-18-11(12(22-3)13(18)19)10-9(14(20)23-4)8-16(2,17-10)15(21)24-5/h6,9-12,17H,1,7-8H2,2-5H3/t9-,10+,11+,12-,16-/m1/s1.
What are the key properties of dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 340.38 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 11186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).