(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C7H10F3NO2 — CID 96868579

IUPAC(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(F)(F)F)CNC[C@H]1C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-6(7(8,9)10)3-11-2-4(6)5(12)13/h4,11H,2-3H2,1H3,(H,12,13)/t4-,6+/m0/s1
InChIKeyAKAMISPZMDFNEG-UJURSFKZSA-N
MW197.16 g/mol
LogP0.86
Rot. Bonds1

About (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 96868579) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID96868579
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(F)(F)F)CNC[C@H]1C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-6(7(8,9)10)3-11-2-4(6)5(12)13/h4,11H,2-3H2,1H3,(H,12,13)/t4-,6+/m0/s1
InChIKeyAKAMISPZMDFNEG-UJURSFKZSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 96885862
4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 116536139
2,2-dimethyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 131143190
2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175981367
4,4-diethylpyrrolidine-3-carboxylic acid
CID 63939611
4-methyl-4-phenylpyrrolidine-3-carboxylic acid
CID 63940767
4,4-dimethylpiperidine-3-carboxylic acid
CID 83669924
spiro[bicyclo[2.2.2]octane-2,4'-pyrrolidine]-3'-carboxylic acid
CID 127020148
5-azaspiro[2.3]hexane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155822908
8-methyl-2-azaspiro[4.6]undecane-4-carboxylic acid
CID 65082433
6,7-dimethyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 64754215
4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114834622

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 96868579) is (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C[C@@]1(C(F)(F)F)CNC[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AKAMISPZMDFNEG-UJURSFKZSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-6(7(8,9)10)3-11-2-4(6)5(12)13/h4,11H,2-3H2,1H3,(H,12,13)/t4-,6+/m0/s1.
What are the key properties of (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 96868579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).