methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate

C18H21NO6 — CID 139232627

IUPACmethyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)C(=O)[C@@H](C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,18?/m1/s1
InChIKeyNRZZSDBLWYAVGV-GKOGFXNCSA-N
MW347.37 g/mol
LogP1.10
Rot. Bonds6

About methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate

methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 139232627) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID139232627
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)C(=O)[C@@H](C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,18?/m1/s1
InChIKeyNRZZSDBLWYAVGV-GKOGFXNCSA-N
XLogP1.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219271
Ethyl 1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 279099
Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
3-[(2S)-1-[3-(N-benzyl-N-methylcarbamoyl)propanoyl]pyrrolidin-2-yl]-3-oxo-2,2-difluoropropionic acid ethyl ester
CID 15660993
Ethyl 3-[1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-oxopropanoate
CID 57303766
diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
CID 10993482
Propanedioic acid, [2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-, diethyl ester
CID 12295540
ethyl (2R)-2-[(3S,4S)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 15890921
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175
3-(3-Acetyl-2-oxotetrahydrofuran-3-yl)-1-benzylpyrrolidine-2,5-dione
CID 73234911
Ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentanecarboxylate
CID 77141899
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
CID 101401508

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate (CID 139232627) is methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate is CCOC(=O)CC1(C(=O)OC)C(=O)[C@@H](C)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is NRZZSDBLWYAVGV-GKOGFXNCSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3/t12-,18?/m1/s1.
What are the key properties of methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-5-methyl-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 139232627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).