methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate

C18H19NO7 — CID 10904512

IUPACmethyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C/[C@@]1(C(=O)OC)NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H19NO7/c1-3-25-15(21)9-10-18(17(23)24-2)13(11-14(20)19-18)26-16(22)12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3,(H,19,20)/b10-9+/t13-,18+/m0/s1
InChIKeyHUDQTFKKDLQGLG-XYKJIAALSA-N
MW361.35 g/mol
LogP0.76
Rot. Bonds6

About methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10904512) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10904512
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)/C=C/[C@@]1(C(=O)OC)NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H19NO7/c1-3-25-15(21)9-10-18(17(23)24-2)13(11-14(20)19-18)26-16(22)12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3,(H,19,20)/b10-9+/t13-,18+/m0/s1
InChIKeyHUDQTFKKDLQGLG-XYKJIAALSA-N
XLogP0.76
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

5-Hydroxy-3,4-dihydro-2H-pyrrol-3-yl benzoate
CID 13195060
1-Pyrrolidineacetic acid, 4-(benzoyloxy)-2-oxo-, ethyl ester, (+-)-
CID 13202147
[1-(Tert-butylamino)-1-oxooctan-2-yl] benzoate
CID 86250122
(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
Methyl (2S,4R)-4-(benzoyloxy)-2-pyrrolidinecarboxylate, AldrichCPR
CID 42609657
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 11953307
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
Benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53380997

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate (CID 10904512) is methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)/C=C/[C@@]1(C(=O)OC)NC(=O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HUDQTFKKDLQGLG-XYKJIAALSA-N. The full InChI is InChI=1S/C18H19NO7/c1-3-25-15(21)9-10-18(17(23)24-2)13(11-14(20)19-18)26-16(22)12-7-5-4-6-8-12/h4-10,13H,3,11H2,1-2H3,(H,19,20)/b10-9+/t13-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-benzoyloxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10904512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).