1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O4 — CID 146121328

IUPAC1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H19F3N2O4/c1-17(9-2-6-22-7-3-9)11(21)18-5-4-12(8-18,10(19)20)13(14,15)16/h9H,2-8H2,1H3,(H,19,20)
InChIKeyXGVVMOVBDQMHTK-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.56
Rot. Bonds2

About 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 146121328) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID146121328
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C13H19F3N2O4/c1-17(9-2-6-22-7-3-9)11(21)18-5-4-12(8-18,10(19)20)13(14,15)16/h9H,2-8H2,1H3,(H,19,20)
InChIKeyXGVVMOVBDQMHTK-UHFFFAOYSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[methyl(oxan-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 63124377
3-methyl-1-[methyl(oxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82743066
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710894
N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
CID 115668205
1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708921
1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709982
1-(3-aminooxolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64892809
1-[(2-hydroxycyclohexyl)-methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102633364
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710319
1-[(2-methylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709102

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 146121328) is 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C1CCOCC1.
What is the InChIKey of 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XGVVMOVBDQMHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-17(9-2-6-22-7-3-9)11(21)18-5-4-12(8-18,10(19)20)13(14,15)16/h9H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).