2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid

C12H20F3NO2 — CID 116536226

IUPAC2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CCCC1(C)C(=O)O
InChIInChI=1S/C12H20F3NO2/c1-9(5-3-7-12(13,14)15)16-8-4-6-11(16,2)10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyMALSSYZUPUYGKR-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.05
Rot. Bonds5

About 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid

2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 116536226) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID116536226
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CCCC1(C)C(=O)O
InChIInChI=1S/C12H20F3NO2/c1-9(5-3-7-12(13,14)15)16-8-4-6-11(16,2)10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyMALSSYZUPUYGKR-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 65071376
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
2-methyl-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
CID 115514664
3-ethyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-3-carboxylic acid
CID 116536210
2-methyl-1-(3-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 65071311
1-heptan-3-yl-2-methylpiperidine-2-carboxylic acid
CID 104599181
1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
CID 116536222
(2R)-1-[(2R)-2-fluoropropyl]-2-methylpyrrolidine-2-carboxylic acid
CID 167294981
1-(6,6,6-trifluorohexan-2-yl)piperidine-2-carboxylic acid
CID 116536169
2-methyl-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-2-carboxylic acid
CID 113431022
1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071214
1-[1-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid (CID 116536226) is 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid is CC(CCCC(F)(F)F)N1CCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is MALSSYZUPUYGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-9(5-3-7-12(13,14)15)16-8-4-6-11(16,2)10(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid?
2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 116536226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).