2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid

C15H16N2O6S — CID 108791296

IUPAC2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(NC(CS)C(=O)O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16N2O6S/c18-13-3-8(14(19)16-10(6-24)15(20)21)5-17(13)9-1-2-11-12(4-9)23-7-22-11/h1-2,4,8,10,24H,3,5-7H2,(H,16,19)(H,20,21)
InChIKeyRAGUPKMALGOUFC-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.27
Rot. Bonds5

About 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 108791296) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID108791296
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(NC(CS)C(=O)O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16N2O6S/c18-13-3-8(14(19)16-10(6-24)15(20)21)5-17(13)9-1-2-11-12(4-9)23-7-22-11/h1-2,4,8,10,24H,3,5-7H2,(H,16,19)(H,20,21)
InChIKeyRAGUPKMALGOUFC-UHFFFAOYSA-N
XLogP0.27
TPSA105.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4910805
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 124826012
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
CID 95353115

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid (CID 108791296) is 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid is O=C(NC(CS)C(=O)O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RAGUPKMALGOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c18-13-3-8(14(19)16-10(6-24)15(20)21)5-17(13)9-1-2-11-12(4-9)23-7-22-11/h1-2,4,8,10,24H,3,5-7H2,(H,16,19)(H,20,21).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid?
2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 352.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 108791296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).