1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate

C18H29NO7 — CID 11682220

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-8-24-15(22)18(14(11(2)3)25-12(4)20)10-9-13(21)19(18)16(23)26-17(5,6)7/h11,14H,8-10H2,1-7H3/t14-,18-/m0/s1
InChIKeyZODSNXITUAAMDD-KSSFIOAISA-N
MW371.43 g/mol
LogP2.43
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11682220) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11682220
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-8-24-15(22)18(14(11(2)3)25-12(4)20)10-9-13(21)19(18)16(23)26-17(5,6)7/h11,14H,8-10H2,1-7H3/t14-,18-/m0/s1
InChIKeyZODSNXITUAAMDD-KSSFIOAISA-N
XLogP2.43
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-4-methyl-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134939044
1-O-tert-butyl 2-O-ethyl (2R,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxo-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134939056
1-O-tert-butyl 2-O-ethyl (3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 134939425
2-Oxa-5-azaspiro[3.4]octane-5-carboxylic acid, 1,1-dimethyl-3,6-dioxo-, 1,1-dimethylethyl ester
CID 11414525
[(1S)-1-[(4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
CID 58610453
[(1S)-1-[(1R,4R,5S)-2,4-dimethyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-2-methylpropyl] acetate
CID 58610458
Ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 90015693
(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 131990053
diethyl (2S)-2-(2,2-dimethylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 178077630
1-O-tert-butyl 2-O-ethyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 11211390
1-O-tert-butyl 2-O-ethyl (2S,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11315584
ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
CID 11666217

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 11682220) is 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZODSNXITUAAMDD-KSSFIOAISA-N. The full InChI is InChI=1S/C18H29NO7/c1-8-24-15(22)18(14(11(2)3)25-12(4)20)10-9-13(21)19(18)16(23)26-17(5,6)7/h11,14H,8-10H2,1-7H3/t14-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11682220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).