methyl 3-oxopyrrolizine-2-carboxylate

C9H7NO3 — CID 10678865

IUPACmethyl 3-oxopyrrolizine-2-carboxylate
SMILESCOC(=O)C1=Cc2cccn2C1=O
InChIInChI=1S/C9H7NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h2-5H,1H3
InChIKeyCNUBAARGQKUMON-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.70
Rot. Bonds1

About methyl 3-oxopyrrolizine-2-carboxylate

methyl 3-oxopyrrolizine-2-carboxylate (PubChem CID 10678865) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 3-oxopyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxopyrrolizine-2-carboxylate
PubChem CID10678865
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 3-oxopyrrolizine-2-carboxylate
SMILESCOC(=O)C1=Cc2cccn2C1=O
InChIInChI=1S/C9H7NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h2-5H,1H3
InChIKeyCNUBAARGQKUMON-UHFFFAOYSA-N
XLogP0.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxopyrrolizine-2-carboxylate?
The IUPAC name of methyl 3-oxopyrrolizine-2-carboxylate (CID 10678865) is methyl 3-oxopyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 3-oxopyrrolizine-2-carboxylate?
The canonical SMILES for methyl 3-oxopyrrolizine-2-carboxylate is COC(=O)C1=Cc2cccn2C1=O.
What is the InChIKey of methyl 3-oxopyrrolizine-2-carboxylate?
The InChIKey is CNUBAARGQKUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-9(12)7-5-6-3-2-4-10(6)8(7)11/h2-5H,1H3.
What are the key properties of methyl 3-oxopyrrolizine-2-carboxylate?
methyl 3-oxopyrrolizine-2-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxopyrrolizine-2-carboxylate is sourced from PubChem (CID 10678865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).