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

C19H31NO8 — CID 11315584

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO8/c1-9-26-16(24)19(14(10(2)3)27-12(5)21)13(22)11(4)15(23)20(19)17(25)28-18(6,7)8/h10-11,13-14,22H,9H2,1-8H3/t11-,13+,14+,19+/m1/s1
InChIKeyAEUDILRBHWVXOU-DGFNZTNHSA-N
MW401.46 g/mol
LogP1.65
Rot. Bonds5

About 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

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 (PubChem CID 11315584) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11315584
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3S,4R)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO8/c1-9-26-16(24)19(14(10(2)3)27-12(5)21)13(22)11(4)15(23)20(19)17(25)28-18(6,7)8/h10-11,13-14,22H,9H2,1-8H3/t11-,13+,14+,19+/m1/s1
InChIKeyAEUDILRBHWVXOU-DGFNZTNHSA-N
XLogP1.65
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
CID 12168232
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
ethyl 2-[(1S)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
CID 134962002
methyl (2R,3S,4R)-3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 134962038
ethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 59075006
actinium;(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110720
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110721
actinium;(1R,4R)-1-(1-hydroxy-2-methylpropyl)-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59110768
methyl (2R,3S)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 59712965
methyl (4R)-3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 59977789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AEUDILRBHWVXOU-DGFNZTNHSA-N. The full InChI is InChI=1S/C19H31NO8/c1-9-26-16(24)19(14(10(2)3)27-12(5)21)13(22)11(4)15(23)20(19)17(25)28-18(6,7)8/h10-11,13-14,22H,9H2,1-8H3/t11-,13+,14+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11315584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).