1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3 — CID 63708197

IUPAC1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CC1NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-10(2)5-7(10)16-9(20)17-4-3-11(6-17,8(18)19)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPMNXYSLEMKVQSL-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.83
Rot. Bonds2

About 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708197) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708197
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CC1NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-10(2)5-7(10)16-9(20)17-4-3-11(6-17,8(18)19)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPMNXYSLEMKVQSL-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150826
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-[Ethyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226883
1-(2-Aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227070
1-[2-(Cyclopropylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227259
4-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55231298
1-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030908
1-(2,2,2-Trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032073
3-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145965
3-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145966

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708197) is 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1(C)CC1NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMNXYSLEMKVQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-10(2)5-7(10)16-9(20)17-4-3-11(6-17,8(18)19)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).