3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid

C13H19F3N2O3 — CID 107068770

IUPAC3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-8-3-2-6-18(9(8)10(19)20)11(21)12(13(14,15)16)4-5-17-7-12/h8-9,17H,2-7H2,1H3,(H,19,20)
InChIKeyIAKARWYRAIUJHC-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.24
Rot. Bonds2

About 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid

3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid (PubChem CID 107068770) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
PubChem CID107068770
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-8-3-2-6-18(9(8)10(19)20)11(21)12(13(14,15)16)4-5-17-7-12/h8-9,17H,2-7H2,1H3,(H,19,20)
InChIKeyIAKARWYRAIUJHC-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 102780404
(2-methylpyrrolidin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63709889
N-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 63709885
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63720627
(4-hydroxy-3-methylpiperidin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 114678268
1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxamide
CID 63708258
[2-(2-hydroxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63710206
1-(3-ethylpiperidine-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780244
N-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 103195243
1-(3-methylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 63141329
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572
3-methyl-1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 107068807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid (CID 107068770) is 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid is CC1CCCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is IAKARWYRAIUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-8-3-2-6-18(9(8)10(19)20)11(21)12(13(14,15)16)4-5-17-7-12/h8-9,17H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid?
3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107068770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).