4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C17H23N3O4 — CID 119353454

IUPAC4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCN(C)CCN1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C17H23N3O4/c1-19(2)7-8-20-11-14(9-15(20)21)16(22)18-10-12-3-5-13(6-4-12)17(23)24/h3-6,14H,7-11H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyVYUMKIAKGBFWKV-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.41
Rot. Bonds7

About 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 119353454) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID119353454
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCN(C)CCN1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C17H23N3O4/c1-19(2)7-8-20-11-14(9-15(20)21)16(22)18-10-12-3-5-13(6-4-12)17(23)24/h3-6,14H,7-11H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyVYUMKIAKGBFWKV-UHFFFAOYSA-N
XLogP0.41
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72924619
(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97206956
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 124508095
(3R)-1-[2-(dimethylamino)ethyl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 97207589
1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 56875729
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 97200087
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97192259
N-[3-(dimethylamino)propyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185267
N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72939363
1-[2-(dimethylamino)ethyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 113182823
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 37004002

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 119353454) is 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is CN(C)CCN1CC(C(=O)NCc2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VYUMKIAKGBFWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-19(2)7-8-20-11-14(9-15(20)21)16(22)18-10-12-3-5-13(6-4-12)17(23)24/h3-6,14H,7-11H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).