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

C16H19F3N2O3 — CID 122010790

IUPAC3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-15(13(22)23)7-8-21(10-15)14(24)20-9-12(16(17,18)19)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyGNEDJQMGEJANQW-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.84
Rot. Bonds4

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

3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122010790) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122010790
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-15(13(22)23)7-8-21(10-15)14(24)20-9-12(16(17,18)19)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyGNEDJQMGEJANQW-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007416
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090353
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
3-methyl-1-(2-phenoxy-2-phenylacetyl)pyrrolidine-3-carboxylic acid
CID 119256533
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122010790) is 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GNEDJQMGEJANQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-15(13(22)23)7-8-21(10-15)14(24)20-9-12(16(17,18)19)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).