4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid

C10H16F3NO2 — CID 116536139

IUPAC4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
SMILESCC1(CCCC(F)(F)F)CNCC1C(=O)O
InChIInChI=1S/C10H16F3NO2/c1-9(3-2-4-10(11,12)13)6-14-5-7(9)8(15)16/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyPYMHWFFVVDUOAU-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.03
Rot. Bonds4

About 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid

4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid (PubChem CID 116536139) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
PubChem CID116536139
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
SMILESCC1(CCCC(F)(F)F)CNCC1C(=O)O
InChIInChI=1S/C10H16F3NO2/c1-9(3-2-4-10(11,12)13)6-14-5-7(9)8(15)16/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyPYMHWFFVVDUOAU-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96868579
4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114834622
3-(4,4,4-trifluorobutyl)azetidin-3-ol
CID 115515613
4,4-diethylpyrrolidine-3-carboxylic acid
CID 63939611
4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164646285
2,2-dimethyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 131143190
[(3R,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 96868590
4-(cyclopropylmethyl)-4-methylpyrrolidine-3-carboxamide
CID 114486950
4-methyl-4-phenylpyrrolidine-3-carboxylic acid
CID 63940767
3-ethyl-3-methylpiperidine-4-carboxylic acid
CID 84654143
1-[1-(4,4,4-trifluorobutyl)cyclopropyl]ethanone
CID 106797132
2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175981367

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid (CID 116536139) is 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid is CC1(CCCC(F)(F)F)CNCC1C(=O)O.
What is the InChIKey of 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PYMHWFFVVDUOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(3-2-4-10(11,12)13)6-14-5-7(9)8(15)16/h7,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 116536139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).