3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H21ClFN3O4 — CID 122007828

IUPAC3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C17H21ClFN3O4/c1-9(16(24)25)8-21(2)17(26)20-13-7-14(23)22(3)15(13)10-4-5-11(18)12(19)6-10/h4-6,9,13,15H,7-8H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyOFZDJCWIABUZIZ-UHFFFAOYSA-N
MW385.82 g/mol
LogP2.11
Rot. Bonds5

About 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122007828) has the molecular formula C17H21ClFN3O4 and a molecular weight of 385.82 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122007828
Molecular FormulaC17H21ClFN3O4
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C17H21ClFN3O4/c1-9(16(24)25)8-21(2)17(26)20-13-7-14(23)22(3)15(13)10-4-5-11(18)12(19)6-10/h4-6,9,13,15H,7-8H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyOFZDJCWIABUZIZ-UHFFFAOYSA-N
XLogP2.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
(4S,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 95328761
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120537212
3-[[(2R,3R)-1-cyclopropyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013807
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
cis-(1R,3S)-3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677185
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
2-amino-N-[(2R,3S)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 146147768
6-[[(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
CID 136589228
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120552465
(2S,3R)-2-(4-chloro-3-fluorophenyl)-N-ethoxy-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97337022

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122007828) is 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OFZDJCWIABUZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O4/c1-9(16(24)25)8-21(2)17(26)20-13-7-14(23)22(3)15(13)10-4-5-11(18)12(19)6-10/h4-6,9,13,15H,7-8H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 385.82 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122007828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).