1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate

C13H21NO5 — CID 90330161

IUPAC1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C(C)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(15)13(10(16)18-5)7-6-8-14(13)11(17)19-12(2,3)4/h6-8H2,1-5H3
InChIKeyDVFBONKHEASQFL-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.52
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate (PubChem CID 90330161) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
PubChem CID90330161
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C(C)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(15)13(10(16)18-5)7-6-8-14(13)11(17)19-12(2,3)4/h6-8H2,1-5H3
InChIKeyDVFBONKHEASQFL-UHFFFAOYSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.52
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 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
CID 102530085
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
tert-butyl 1-oxa-8-azaspiro[3.4]octane-8-carboxylate
CID 71669234
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate (CID 90330161) is 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate is COC(=O)C1(C(C)=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DVFBONKHEASQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(15)13(10(16)18-5)7-6-8-14(13)11(17)19-12(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.52, 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 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90330161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).