methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate

C18H25N3O5 — CID 108800381

IUPACmethyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCN(C)C)C2)c(O)c1
InChIInChI=1S/C18H25N3O5/c1-20(2)7-4-8-21-11-13(10-16(21)23)17(24)19-14-6-5-12(9-15(14)22)18(25)26-3/h5-6,9,13,22H,4,7-8,10-11H2,1-3H3,(H,19,24)
InChIKeyLNDTYXJCEUBWEZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.92
Rot. Bonds7

About methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate

methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate (PubChem CID 108800381) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate
PubChem CID108800381
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCN(C)C)C2)c(O)c1
InChIInChI=1S/C18H25N3O5/c1-20(2)7-4-8-21-11-13(10-16(21)23)17(24)19-14-6-5-12(9-15(14)22)18(25)26-3/h5-6,9,13,22H,4,7-8,10-11H2,1-3H3,(H,19,24)
InChIKeyLNDTYXJCEUBWEZ-UHFFFAOYSA-N
XLogP0.92
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108800269
N-(2-acetylphenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800377
1-[3-(dimethylamino)propyl]-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787269
dimethyl 2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 108793757
1-[3-(dimethylamino)propyl]-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108800213
1-[3-(dimethylamino)propyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787281
N-(4-anilinophenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108787376
1-[3-(dimethylamino)propyl]-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 108800352
1-[3-(dimethylamino)propyl]-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108787329
methyl 4-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153521
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55605186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate (CID 108800381) is methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(CCCN(C)C)C2)c(O)c1.
What is the InChIKey of methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate?
The InChIKey is LNDTYXJCEUBWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-20(2)7-4-8-21-11-13(10-16(21)23)17(24)19-14-6-5-12(9-15(14)22)18(25)26-3/h5-6,9,13,22H,4,7-8,10-11H2,1-3H3,(H,19,24).
What are the key properties of methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate?
methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate has a molecular weight of 363.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 108800381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).