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

C9H13NO3 — CID 24975222

IUPACmethyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1CC2CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h6-7H,2-5H2,1H3
InChIKeyPHDFYSFZCBROIG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.17
Rot. Bonds1

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

methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (PubChem CID 24975222) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
PubChem CID24975222
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1CC2CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h6-7H,2-5H2,1H3
InChIKeyPHDFYSFZCBROIG-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
CID 13171955
dimethyl 2-[(2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843448
dimethyl 2-[(2S,8R)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843449
1H-Pyrrolizine-2-carboxylic acid, hexahydro-1,5-dioxo-, ethyl ester
CID 354899
methyl (2R,8R)-2-methyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 101545936
ethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 12335061

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The IUPAC name of methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate (CID 24975222) is methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is COC(=O)C1CC2CCCN2C1=O.
What is the InChIKey of methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
The InChIKey is PHDFYSFZCBROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate?
methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate is sourced from PubChem (CID 24975222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).