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

C16H18F3NO3 — CID 124688507

IUPAC(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](CC(=O)N1CC[C@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(11-3-2-4-13(8-11)16(17,18)19)7-14(21)20-6-5-12(9-20)15(22)23/h2-4,8,10,12H,5-7,9H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyDHELFCDAJFVAAL-JQWIXIFHSA-N
MW329.32 g/mol
LogP3.13
Rot. Bonds4

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

(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124688507) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124688507
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](CC(=O)N1CC[C@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(11-3-2-4-13(8-11)16(17,18)19)7-14(21)20-6-5-12(9-20)15(22)23/h2-4,8,10,12H,5-7,9H2,1H3,(H,22,23)/t10-,12-/m0/s1
InChIKeyDHELFCDAJFVAAL-JQWIXIFHSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004719
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
2-[(2R)-4-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124692935
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672
(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 125148409
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (CID 124688507) is (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is C[C@@H](CC(=O)N1CC[C@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DHELFCDAJFVAAL-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10(11-3-2-4-13(8-11)16(17,18)19)7-14(21)20-6-5-12(9-20)15(22)23/h2-4,8,10,12H,5-7,9H2,1H3,(H,22,23)/t10-,12-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124688507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).