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

C9H11NO4 — CID 558485

IUPACmethyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCOC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C9H11NO4/c1-14-9(13)6-4-5-2-3-7(11)10(5)8(6)12/h5-6H,2-4H2,1H3
InChIKeyMKWGDAVEFBGVAK-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.30
Rot. Bonds1

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

methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 558485) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
PubChem CID558485
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCOC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C9H11NO4/c1-14-9(13)6-4-5-2-3-7(11)10(5)8(6)12/h5-6H,2-4H2,1H3
InChIKeyMKWGDAVEFBGVAK-UHFFFAOYSA-N
XLogP-0.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 558485) is methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is COC(=O)C1CC2CCC(=O)N2C1=O.
What is the InChIKey of methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is MKWGDAVEFBGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-9(13)6-4-5-2-3-7(11)10(5)8(6)12/h5-6H,2-4H2,1H3.
What are the key properties of methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 197.19 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 558485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).