methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

C16H15NO4 — CID 102080373

IUPACmethyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccccc1OC
InChIInChI=1S/C16H15NO4/c1-20-12-8-4-3-6-10(12)13-11-7-5-9-17(11)15(18)14(13)16(19)21-2/h3-9,13-14H,1-2H3
InChIKeyHLHWAHUPRSEPDE-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (PubChem CID 102080373) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
PubChem CID102080373
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccccc1OC
InChIInChI=1S/C16H15NO4/c1-20-12-8-4-3-6-10(12)13-11-7-5-9-17(11)15(18)14(13)16(19)21-2/h3-9,13-14H,1-2H3
InChIKeyHLHWAHUPRSEPDE-UHFFFAOYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The IUPAC name of methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (CID 102080373) is methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is COC(=O)C1C(=O)n2cccc2C1c1ccccc1OC.
What is the InChIKey of methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The InChIKey is HLHWAHUPRSEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-12-8-4-3-6-10(12)13-11-7-5-9-17(11)15(18)14(13)16(19)21-2/h3-9,13-14H,1-2H3.
What are the key properties of methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is sourced from PubChem (CID 102080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).