1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 63710154

IUPAC1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,15-3)7(17)16-5-4-10(6-16,8(18)19)11(12,13)14/h15H,4-6H2,1-3H3,(H,18,19)
InChIKeyBHOJHGVJPWMXRY-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds3

About 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710154) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710154
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,15-3)7(17)16-5-4-10(6-16,8(18)19)11(12,13)14/h15H,4-6H2,1-3H3,(H,18,19)
InChIKeyBHOJHGVJPWMXRY-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513387
2,2-dimethyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513389
(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 134305228
(2S,3S)-2-methyl-1-[2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 134305229
Tfa-N(Pr)Aib-N(Me)Val-Asp-pyrrolidide
CID 164109619
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327463
Tfa-N(Me)Iva-DL-N(Me)Val-Asp-pyrrolidide
CID 169597118
Tfa-N(Me)Iva-N(Me)Val-Asp-pyrrolidide
CID 169597119
Tfa-N(Et)Aib-N(Me)Val-Asp-pyrrolidide
CID 169597127
Tfa-N(Et)Aib-DL-N(Me)Val-Asp-pyrrolidide
CID 169597129
Tfa-N(Me)Aib-N(Me)Val-Asp-pyrrolidide
CID 169597149
Tfa-N(Me)Aib-DL-N(Me)Val-Asp-pyrrolidide
CID 169597153

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710154) is 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CNC(C)(C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BHOJHGVJPWMXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-9(2,15-3)7(17)16-5-4-10(6-16,8(18)19)11(12,13)14/h15H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).