1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 63709066

IUPAC1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-4-10(2,3)16-9(20)17-6-5-11(7-17,8(18)19)12(13,14)15/h4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWSDCAJDMGCPSBK-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds3

About 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709066) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709066
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-4-10(2,3)16-9(20)17-6-5-11(7-17,8(18)19)12(13,14)15/h4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWSDCAJDMGCPSBK-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709066) is 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WSDCAJDMGCPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-4-10(2,3)16-9(20)17-6-5-11(7-17,8(18)19)12(13,14)15/h4-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).