(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C22H23Cl2FN2O3 — CID 68561682

IUPAC(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C(=O)CN[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-7-15(23)9-16(24)8-14)20(28)10-26-19-12-27(21(29)30)11-18(19)13-3-5-17(25)6-4-13/h3-9,18-19,26H,10-12H2,1-2H3,(H,29,30)/t18-,19+/m0/s1
InChIKeyZGKSODVLMZYFID-RBUKOAKNSA-N
MW453.34 g/mol
LogP4.71
Rot. Bonds6

About (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 68561682) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID68561682
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C(=O)CN[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-7-15(23)9-16(24)8-14)20(28)10-26-19-12-27(21(29)30)11-18(19)13-3-5-17(25)6-4-13/h3-9,18-19,26H,10-12H2,1-2H3,(H,29,30)/t18-,19+/m0/s1
InChIKeyZGKSODVLMZYFID-RBUKOAKNSA-N
XLogP4.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 68561682) is (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C(=O)CN[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZGKSODVLMZYFID-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c1-22(2,14-7-15(23)9-16(24)8-14)20(28)10-26-19-12-27(21(29)30)11-18(19)13-3-5-17(25)6-4-13/h3-9,18-19,26H,10-12H2,1-2H3,(H,29,30)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 453.34 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[3-(3,5-dichlorophenyl)-3-methyl-2-oxobutyl]amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68561682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).