(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid

C15H15F6NO2 — CID 125147860

IUPAC(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F6NO2/c1-8(22-3-2-9(7-22)13(23)24)10-4-11(14(16,17)18)6-12(5-10)15(19,20)21/h4-6,8-9H,2-3,7H2,1H3,(H,23,24)/t8-,9+/m1/s1
InChIKeyFTTYYUPYSAKUFE-BDAKNGLRSA-N
MW355.28 g/mol
LogP4.19
Rot. Bonds3

About (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 125147860) has the molecular formula C15H15F6NO2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID125147860
Molecular FormulaC15H15F6NO2
Molecular Weight355.28 g/mol
Exact Mass355.10
IUPAC Name(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F6NO2/c1-8(22-3-2-9(7-22)13(23)24)10-4-11(14(16,17)18)6-12(5-10)15(19,20)21/h4-6,8-9H,2-3,7H2,1H3,(H,23,24)/t8-,9+/m1/s1
InChIKeyFTTYYUPYSAKUFE-BDAKNGLRSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917520
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid (CID 125147860) is (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FTTYYUPYSAKUFE-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H15F6NO2/c1-8(22-3-2-9(7-22)13(23)24)10-4-11(14(16,17)18)6-12(5-10)15(19,20)21/h4-6,8-9H,2-3,7H2,1H3,(H,23,24)/t8-,9+/m1/s1.
What are the key properties of (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.28 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125147860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).