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

C12H17F3N2O3 — CID 63719517

IUPAC4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2(C(F)(F)F)CCNC2)CC1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7-4-17(5-8(7)9(18)19)10(20)11(12(13,14)15)2-3-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyLGKLJOLTGIIKHG-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.71
Rot. Bonds2

About 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 63719517) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID63719517
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2(C(F)(F)F)CCNC2)CC1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7-4-17(5-8(7)9(18)19)10(20)11(12(13,14)15)2-3-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyLGKLJOLTGIIKHG-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-pyrrolidine-3-carboxylic acid;2,2,2-trifluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
CID 159722594
(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163922265
(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170757471
(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170759033
2-[1-(Trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175981367
2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175990541
1-[3-(Methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226699
1-(3-Aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226700
1-[3-(Ethylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226876
1-[4-(Methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226877
1-[2-Oxo-2-(propylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227082
1-[3-(Methylamino)-3-oxopropyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227253

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 63719517) is 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)C2(C(F)(F)F)CCNC2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LGKLJOLTGIIKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7-4-17(5-8(7)9(18)19)10(20)11(12(13,14)15)2-3-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19).
What are the key properties of 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).