methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C9H13NO3 — CID 14036625

IUPACmethyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(=O)CC2
InChIInChI=1S/C9H13NO3/c1-13-8(12)9-4-2-6-10(9)7(11)3-5-9/h2-6H2,1H3
InChIKeyJYTGBDMMDXIYLK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.31
Rot. Bonds1

About methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 14036625) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID14036625
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(=O)CC2
InChIInChI=1S/C9H13NO3/c1-13-8(12)9-4-2-6-10(9)7(11)3-5-9/h2-6H2,1H3
InChIKeyJYTGBDMMDXIYLK-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 14036625) is methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is COC(=O)C12CCCN1C(=O)CC2.
What is the InChIKey of methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is JYTGBDMMDXIYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-8(12)9-4-2-6-10(9)7(11)3-5-9/h2-6H2,1H3.
What are the key properties of methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 14036625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).