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

C13H21F3N2O3 — CID 63710894

IUPAC1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(CC(C)(C)C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)7-17(4)10(21)18-6-5-12(8-18,9(19)20)13(14,15)16/h5-8H2,1-4H3,(H,19,20)
InChIKeyFCZCCIWQOXNKIY-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.42
Rot. Bonds2

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

1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710894) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710894
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(CC(C)(C)C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)7-17(4)10(21)18-6-5-12(8-18,9(19)20)13(14,15)16/h5-8H2,1-4H3,(H,19,20)
InChIKeyFCZCCIWQOXNKIY-UHFFFAOYSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710894) is 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(CC(C)(C)C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FCZCCIWQOXNKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,3)7-17(4)10(21)18-6-5-12(8-18,9(19)20)13(14,15)16/h5-8H2,1-4H3,(H,19,20).
What are the key properties of 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).