3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C10H15F3N2O4 — CID 122011451

IUPAC3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17)2-4-15(6-9)8(18)14-3-5-19-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyLCWHVCWFCPNZAM-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.03
Rot. Bonds4

About 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011451) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011451
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17)2-4-15(6-9)8(18)14-3-5-19-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyLCWHVCWFCPNZAM-UHFFFAOYSA-N
XLogP1.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
3-methyl-1-[2-(2,2,2-trifluoroethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122008634
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 82944645
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001060
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122011451) is 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCOC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LCWHVCWFCPNZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-9(7(16)17)2-4-15(6-9)8(18)14-3-5-19-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).