ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate

C10H15NO3 — CID 130432586

IUPACethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCN21
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)9-8(12)6-7-4-3-5-11(7)9/h7,9H,2-6H2,1H3
InChIKeyYBGLNAVTAVVIBS-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.36
Rot. Bonds2

About ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate

ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate (PubChem CID 130432586) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
PubChem CID130432586
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCN21
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)9-8(12)6-7-4-3-5-11(7)9/h7,9H,2-6H2,1H3
InChIKeyYBGLNAVTAVVIBS-UHFFFAOYSA-N
XLogP0.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
CID 68891069
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
CID 102174312
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 1-cyclopentylaziridine-2-carboxylate
CID 117009956
ethyl 1-cyclopentylpiperidine-3-carboxylate
CID 62025944
ethyl 1-(2-hydroxycyclohexyl)pyrrolidine-2-carboxylate
CID 62028179
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
CID 25418924
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
CID 170594710
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate (CID 130432586) is ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate is CCOC(=O)C1C(=O)CC2CCCN21.
What is the InChIKey of ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate?
The InChIKey is YBGLNAVTAVVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)9-8(12)6-7-4-3-5-11(7)9/h7,9H,2-6H2,1H3.
What are the key properties of ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate?
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate is sourced from PubChem (CID 130432586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).