methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

C12H13NO5 — CID 134860396

IUPACmethyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C12H13NO5/c1-17-9(14)6-7-8-4-3-5-13(8)11(15)10(7)12(16)18-2/h3-5,7,10H,6H2,1-2H3/t7-,10+/m1/s1
InChIKeyJYXNLZYUFFGJLV-XCBNKYQSSA-N
MW251.24 g/mol
LogP0.58
Rot. Bonds3

About methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (PubChem CID 134860396) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
PubChem CID134860396
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C12H13NO5/c1-17-9(14)6-7-8-4-3-5-13(8)11(15)10(7)12(16)18-2/h3-5,7,10H,6H2,1-2H3/t7-,10+/m1/s1
InChIKeyJYXNLZYUFFGJLV-XCBNKYQSSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-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 (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The IUPAC name of methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (CID 134860396) is methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is COC(=O)C[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The InChIKey is JYXNLZYUFFGJLV-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-9(14)6-7-8-4-3-5-13(8)11(15)10(7)12(16)18-2/h3-5,7,10H,6H2,1-2H3/t7-,10+/m1/s1.
What are the key properties of methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-1-(2-methoxy-2-oxoethyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is sourced from PubChem (CID 134860396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).