3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C19H19F3N2O3 — CID 122090353

IUPAC3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC(c2cccc3ccccc23)C(F)(F)F)C1
InChIInChI=1S/C19H19F3N2O3/c1-18(16(25)26)9-10-24(11-18)17(27)23-15(19(20,21)22)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,15H,9-11H2,1H3,(H,23,27)(H,25,26)
InChIKeyUGOILLBBRHRBDW-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.95
Rot. Bonds3

About 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122090353) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122090353
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC(c2cccc3ccccc23)C(F)(F)F)C1
InChIInChI=1S/C19H19F3N2O3/c1-18(16(25)26)9-10-24(11-18)17(27)23-15(19(20,21)22)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,15H,9-11H2,1H3,(H,23,27)(H,25,26)
InChIKeyUGOILLBBRHRBDW-UHFFFAOYSA-N
XLogP3.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010790
3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012776
1-[[cyclopentyl-(2-fluorophenyl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005991
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009052
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007416
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[[1-(4-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154782276

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122090353) is 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC(c2cccc3ccccc23)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UGOILLBBRHRBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-18(16(25)26)9-10-24(11-18)17(27)23-15(19(20,21)22)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,15H,9-11H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).