4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid

C19H17NO6 — CID 72700379

IUPAC4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H17NO6/c21-16(22)8-9-17(23)26-19(25)13-10-11-20-14(13)6-7-15(20)18(24)12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,21,22)
InChIKeyNRVKBMRWRRMSKR-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.14
Rot. Bonds6

About 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid

4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid (PubChem CID 72700379) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
PubChem CID72700379
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C19H17NO6/c21-16(22)8-9-17(23)26-19(25)13-10-11-20-14(13)6-7-15(20)18(24)12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,21,22)
InChIKeyNRVKBMRWRRMSKR-UHFFFAOYSA-N
XLogP2.14
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
6-nitrooxyhexyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 10453594
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70506798

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid (CID 72700379) is 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21.
What is the InChIKey of 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid?
The InChIKey is NRVKBMRWRRMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c21-16(22)8-9-17(23)26-19(25)13-10-11-20-14(13)6-7-15(20)18(24)12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,21,22).
What are the key properties of 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid?
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 72700379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).