2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid

C18H24FN3O4 — CID 125152039

IUPAC2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(N2C[C@H](C(=O)N(CCN(C)C)CC(=O)O)CC2=O)c(F)c1
InChIInChI=1S/C18H24FN3O4/c1-12-4-5-15(14(19)8-12)22-10-13(9-16(22)23)18(26)21(11-17(24)25)7-6-20(2)3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyMPZZFQXOSNGLNH-CYBMUJFWSA-N
MW365.41 g/mol
LogP0.96
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 125152039) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID125152039
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
SMILESCc1ccc(N2C[C@H](C(=O)N(CCN(C)C)CC(=O)O)CC2=O)c(F)c1
InChIInChI=1S/C18H24FN3O4/c1-12-4-5-15(14(19)8-12)22-10-13(9-16(22)23)18(26)21(11-17(24)25)7-6-20(2)3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyMPZZFQXOSNGLNH-CYBMUJFWSA-N
XLogP0.96
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-propylamino]acetic acid
CID 119205463
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55606205
N-cyclopentyl-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 56516892
N-[(3-cyanophenyl)methyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 86929622
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
1-(2,5-dimethylphenyl)-5-oxo-N,N-bis(prop-2-enyl)pyrrolidine-3-carboxamide
CID 17151749
2-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206435
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8637851
2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 126781440
2-[[(3R)-1-cycloheptyl-5-oxopyrrolidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 125151592
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
1-(2-fluoro-4-methylphenyl)-4-(4-methoxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 56811933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid (CID 125152039) is 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid is Cc1ccc(N2C[C@H](C(=O)N(CCN(C)C)CC(=O)O)CC2=O)c(F)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is MPZZFQXOSNGLNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-12-4-5-15(14(19)8-12)22-10-13(9-16(22)23)18(26)21(11-17(24)25)7-6-20(2)3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 365.41 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 125152039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).