3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

C25H28N2O8 — CID 108791269

IUPAC3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C25H28N2O8/c1-3-8-33-19-6-4-15(9-21(19)32-2)18(12-24(29)30)26-25(31)16-10-23(28)27(13-16)17-5-7-20-22(11-17)35-14-34-20/h4-7,9,11,16,18H,3,8,10,12-14H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyLJCDSXFWQHFGAQ-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.90
Rot. Bonds10

About 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (PubChem CID 108791269) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
PubChem CID108791269
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C25H28N2O8/c1-3-8-33-19-6-4-15(9-21(19)32-2)18(12-24(29)30)26-25(31)16-10-23(28)27(13-16)17-5-7-20-22(11-17)35-14-34-20/h4-7,9,11,16,18H,3,8,10,12-14H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyLJCDSXFWQHFGAQ-UHFFFAOYSA-N
XLogP2.90
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108788313
1-(1,3-benzodioxol-5-yl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46432185
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55747807
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
(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)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 43060252
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (CID 108791269) is 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC.
What is the InChIKey of 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The InChIKey is LJCDSXFWQHFGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-3-8-33-19-6-4-15(9-21(19)32-2)18(12-24(29)30)26-25(31)16-10-23(28)27(13-16)17-5-7-20-22(11-17)35-14-34-20/h4-7,9,11,16,18H,3,8,10,12-14H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid has a molecular weight of 484.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 108791269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).