(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H20FNO4 — CID 122112351

IUPAC(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H20FNO4/c1-10(16(21)12-4-3-5-13(18)7-12)6-15(20)19-8-11(2)14(9-19)17(22)23/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,22,23)/t10?,11-,14-/m1/s1
InChIKeyLGERVSNMAJABFQ-MDLDFJCZSA-N
MW321.35 g/mol
LogP2.21
Rot. Bonds5

About (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112351) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112351
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C(=O)c1cccc(F)c1
InChIInChI=1S/C17H20FNO4/c1-10(16(21)12-4-3-5-13(18)7-12)6-15(20)19-8-11(2)14(9-19)17(22)23/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,22,23)/t10?,11-,14-/m1/s1
InChIKeyLGERVSNMAJABFQ-MDLDFJCZSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118066
4-[4-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119517719
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutane-1,4-dione
CID 71984258
(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953267
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119622521
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952834
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
CID 119350223
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112351) is (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C(=O)c1cccc(F)c1.
What is the InChIKey of (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LGERVSNMAJABFQ-MDLDFJCZSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-10(16(21)12-4-3-5-13(18)7-12)6-15(20)19-8-11(2)14(9-19)17(22)23/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,22,23)/t10?,11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).