4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

C17H20ClFN2O4 — CID 120537212

IUPAC4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)CC(=O)O
InChIInChI=1S/C17H20ClFN2O4/c1-9(5-15(23)24)8-20-17(25)11-7-14(22)21(2)16(11)10-3-4-12(18)13(19)6-10/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyWENRIKPTCRBQEF-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.23
Rot. Bonds6

About 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid

4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 120537212) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID120537212
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)CC(=O)O
InChIInChI=1S/C17H20ClFN2O4/c1-9(5-15(23)24)8-20-17(25)11-7-14(22)21(2)16(11)10-3-4-12(18)13(19)6-10/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyWENRIKPTCRBQEF-UHFFFAOYSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 120537212) is 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is CC(CNC(=O)C1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)CC(=O)O.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is WENRIKPTCRBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-9(5-15(23)24)8-20-17(25)11-7-14(22)21(2)16(11)10-3-4-12(18)13(19)6-10/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 370.81 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).