(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid

C17H20F3NO3 — CID 124693043

IUPAC(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CC(=O)N1CC[C@](C)(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-14(22)21-7-6-16(2,10-21)15(23)24/h3-5,9,11H,6-8,10H2,1-2H3,(H,23,24)/t11-,16+/m1/s1
InChIKeyLKJAXSMXGVKMGF-BZNIZROVSA-N
MW343.35 g/mol
LogP3.52
Rot. Bonds4

About (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124693043) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124693043
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CC(=O)N1CC[C@](C)(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-14(22)21-7-6-16(2,10-21)15(23)24/h3-5,9,11H,6-8,10H2,1-2H3,(H,23,24)/t11-,16+/m1/s1
InChIKeyLKJAXSMXGVKMGF-BZNIZROVSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (CID 124693043) is (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is C[C@H](CC(=O)N1CC[C@](C)(C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LKJAXSMXGVKMGF-BZNIZROVSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11(12-4-3-5-13(9-12)17(18,19)20)8-14(22)21-7-6-16(2,10-21)15(23)24/h3-5,9,11H,6-8,10H2,1-2H3,(H,23,24)/t11-,16+/m1/s1.
What are the key properties of (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124693043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).