1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate

C12H19NO5 — CID 92980910

IUPAC1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyOFHTXTVNVCVIBX-QMMMGPOBSA-N
MW257.29 g/mol
LogP1.33
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 92980910) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID92980910
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyOFHTXTVNVCVIBX-QMMMGPOBSA-N
XLogP1.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
1-O-tert-butyl 3-O-ethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopiperidine-1,3-dicarboxylate
CID 15386081
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate (CID 92980910) is 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is OFHTXTVNVCVIBX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-13(9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 92980910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).