methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

C15H13NO4 — CID 102080377

IUPACmethyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(O)cc1
InChIInChI=1S/C15H13NO4/c1-20-15(19)13-12(9-4-6-10(17)7-5-9)11-3-2-8-16(11)14(13)18/h2-8,12-13,17H,1H3
InChIKeyVPZBJANGTSXGOO-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.77
Rot. Bonds2

About methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate

methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (PubChem CID 102080377) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
PubChem CID102080377
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
SMILESCOC(=O)C1C(=O)n2cccc2C1c1ccc(O)cc1
InChIInChI=1S/C15H13NO4/c1-20-15(19)13-12(9-4-6-10(17)7-5-9)11-3-2-8-16(11)14(13)18/h2-8,12-13,17H,1H3
InChIKeyVPZBJANGTSXGOO-UHFFFAOYSA-N
XLogP1.77
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(4-fluorophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate
CID 102080376
methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 154871581
2-(4-Hydroxyphenyl)ethyl 3-oxo-1,2-dihydropyrrolizine-2-carboxylate
CID 162867187
1-(4-Methoxybenzoyl)-2,3-dihydropyrrolizine-1-carboxylic acid
CID 21736956
Methyl 3-(4-hydroxyphenyl)-3-(1h-pyrrol-1-yl)propanoate
CID 59132721
methyl (3S)-3-(4-hydroxyphenyl)-3-pyrrol-1-ylpropanoate
CID 59218486
methyl (3R)-3-(4-hydroxyphenyl)-3-pyrrol-1-ylpropanoate
CID 59218547
2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 88944618
4-(4-Hydroxyphenyl)-3-[1-[methyl(phenyl)carbamoyl]pyrrol-2-yl]butanoic acid
CID 141034130
Methyl 2-[5-(4-hydroxyphenyl)-2-pyridinyl]acetate
CID 170692112
Methyl 2-[4-(4-hydroxyphenyl)-2-pyridinyl]acetate
CID 172216501
Methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate
CID 174516257

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The IUPAC name of methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate (CID 102080377) is methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is COC(=O)C1C(=O)n2cccc2C1c1ccc(O)cc1.
What is the InChIKey of methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
The InChIKey is VPZBJANGTSXGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-20-15(19)13-12(9-4-6-10(17)7-5-9)11-3-2-8-16(11)14(13)18/h2-8,12-13,17H,1H3.
What are the key properties of methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate?
methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxyphenyl)-3-oxo-1,2-dihydropyrrolizine-2-carboxylate is sourced from PubChem (CID 102080377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).