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

C21H28N2O9 — CID 12966700

IUPACtrimethyl (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
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@@](C)(C(=O)OC)N1C(=O)C=C
InChIInChI=1S/C21H28N2O9/c1-8-10-22-15(16(29-4)17(22)25)14-12(18(26)30-5)13(19(27)31-6)21(3,20(28)32-7)23(14)11(24)9-2/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15-,16+,21-/m0/s1
InChIKeyRSHDKRNEHMWKGC-TZEQEEPBSA-N
MW452.46 g/mol
LogP-0.69
Rot. Bonds8

About 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

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 (PubChem CID 12966700) has the molecular formula C21H28N2O9 and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID12966700
Molecular FormulaC21H28N2O9
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Nametrimethyl (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
SMILESC=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@@](C)(C(=O)OC)N1C(=O)C=C
InChIInChI=1S/C21H28N2O9/c1-8-10-22-15(16(29-4)17(22)25)14-12(18(26)30-5)13(19(27)31-6)21(3,20(28)32-7)23(14)11(24)9-2/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15-,16+,21-/m0/s1
InChIKeyRSHDKRNEHMWKGC-TZEQEEPBSA-N
XLogP-0.69
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,4R,5S)-5-[(2S,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]-2-methylpyrrolidine-2,4-dicarboxylate
CID 11186853
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
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
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
(3R,4S)-3-methoxy-1-prop-2-enyl-4-thiophen-3-ylazetidin-2-one
CID 101065904
[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
CID 15282392
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 10729699
2-[[[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
CID 70408427
2-[[[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-2-enylazetidin-3-yl]amino]methylidene]propanedioic acid
CID 70409926
dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
CID 12027247
methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 10903091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)[C@H](OC)[C@@H]1[C@H]1[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@@](C)(C(=O)OC)N1C(=O)C=C.
What is the InChIKey of 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?
The InChIKey is RSHDKRNEHMWKGC-TZEQEEPBSA-N. The full InChI is InChI=1S/C21H28N2O9/c1-8-10-22-15(16(29-4)17(22)25)14-12(18(26)30-5)13(19(27)31-6)21(3,20(28)32-7)23(14)11(24)9-2/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15-,16+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.46 g/mol, XLogP of -0.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12966700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).