ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C13H19NO4 — CID 10988802

IUPACethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CCC2CC(C)=O
InChIInChI=1S/C13H19NO4/c1-3-18-12(17)13-6-4-11(16)14(13)7-5-10(13)8-9(2)15/h10H,3-8H2,1-2H3
InChIKeyAPXUJAZYXOUDBH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.91
Rot. Bonds4

About ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 10988802) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID10988802
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)C12CCC(=O)N1CCC2CC(C)=O
InChIInChI=1S/C13H19NO4/c1-3-18-12(17)13-6-4-11(16)14(13)7-5-10(13)8-9(2)15/h10H,3-8H2,1-2H3
InChIKeyAPXUJAZYXOUDBH-UHFFFAOYSA-N
XLogP0.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl tetrahydro-3-oxo-1H-pyrrolizine-7a(5H)-carboxylate
CID 14036625
rac-2-tert-butyl 1-ethyl (1R,3aS,6aR)-4-oxo-octahydrocyclopenta[c]pyrrole-1,2-dicarboxylate
CID 70834999
Ethyl (2R,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118109264
Ethyl 2-fluorotetrahydro-5-oxo-1H-pyrrolizine-7a(5H)-carboxylate
CID 118109396
Ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118109423
(2S,7AR)-Ethyl 2-fluoro-5-oxohexahydro-1H-pyrrolizine-7A-carboxylate
CID 118112290
Ethyl 6-fluoro-6-methyl-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 137419732
ethyl 5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 156117277
ethyl (2S,8S)-5-oxo-2-(trifluoromethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 156125384
ethyl (2S,8S)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 164875809
Ethyl (S)-2,2-difluoro-5-oxotetrahydro-1H-pyrrolizine-7A(5H)-carboxylate
CID 164875927
Ethyl (R)-2,2-difluoro-5-oxotetrahydro-1H-pyrrolizine-7A(5H)-carboxylate
CID 165405712

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 10988802) is ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)C12CCC(=O)N1CCC2CC(C)=O.
What is the InChIKey of ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is APXUJAZYXOUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-18-12(17)13-6-4-11(16)14(13)7-5-10(13)8-9(2)15/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 10988802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).