1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate

C14H19NO5 — CID 66873319

IUPAC1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1CC2=C(CCC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)8(9)7-10(15)12(17)19-4/h10H,5-7H2,1-4H3
InChIKeyDACBJXHTZWNVLS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.79
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate (PubChem CID 66873319) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
PubChem CID66873319
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1CC2=C(CCC2=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)8(9)7-10(15)12(17)19-4/h10H,5-7H2,1-4H3
InChIKeyDACBJXHTZWNVLS-UHFFFAOYSA-N
XLogP1.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate (CID 66873319) is 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate is COC(=O)C1CC2=C(CCC2=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate?
The InChIKey is DACBJXHTZWNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-9-5-6-11(16)8(9)7-10(15)12(17)19-4/h10H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.79, 1 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 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 66873319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).