dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate

C21H22F3N3O8 — CID 134864670

IUPACdimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)NC(=O)[C@@]1(Cc1ccc(C2(C(F)(F)F)N=N2)cc1OC)C(=O)OC
InChIInChI=1S/C21H22F3N3O8/c1-32-13-7-11(20(26-27-20)21(22,23)24)6-5-10(13)9-19(18(31)35-4)12(8-14(28)33-2)15(16(29)34-3)25-17(19)30/h5-7,12,15H,8-9H2,1-4H3,(H,25,30)/t12-,15+,19+/m1/s1
InChIKeyRQFOZEWPRWGMTM-YFROIQMUSA-N
MW501.41 g/mol
LogP1.43
Rot. Bonds8

About dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate

dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate (PubChem CID 134864670) has the molecular formula C21H22F3N3O8 and a molecular weight of 501.41 g/mol. Its IUPAC name is dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate
PubChem CID134864670
Molecular FormulaC21H22F3N3O8
Molecular Weight501.41 g/mol
Exact Mass501.14
IUPAC Namedimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)NC(=O)[C@@]1(Cc1ccc(C2(C(F)(F)F)N=N2)cc1OC)C(=O)OC
InChIInChI=1S/C21H22F3N3O8/c1-32-13-7-11(20(26-27-20)21(22,23)24)6-5-10(13)9-19(18(31)35-4)12(8-14(28)33-2)15(16(29)34-3)25-17(19)30/h5-7,12,15H,8-9H2,1-4H3,(H,25,30)/t12-,15+,19+/m1/s1
InChIKeyRQFOZEWPRWGMTM-YFROIQMUSA-N
XLogP1.43
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl (3R,6S,7S,7aS)-6-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 134864676
methyl (2S)-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 44138278
Ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate
CID 105360109
dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate
CID 59318483
(+)-Dimethyl 5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate
CID 67164784

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate (CID 134864670) is dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate is COC(=O)C[C@@H]1[C@@H](C(=O)OC)NC(=O)[C@@]1(Cc1ccc(C2(C(F)(F)F)N=N2)cc1OC)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate?
The InChIKey is RQFOZEWPRWGMTM-YFROIQMUSA-N. The full InChI is InChI=1S/C21H22F3N3O8/c1-32-13-7-11(20(26-27-20)21(22,23)24)6-5-10(13)9-19(18(31)35-4)12(8-14(28)33-2)15(16(29)34-3)25-17(19)30/h5-7,12,15H,8-9H2,1-4H3,(H,25,30)/t12-,15+,19+/m1/s1.
What are the key properties of dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate?
dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate has a molecular weight of 501.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134864670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).