1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63710168

IUPAC1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-8(2)6-9(3)17-11(21)18-5-4-12(7-18,10(19)20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRGEFKCDPZPSLDV-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710168) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710168
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-8(2)6-9(3)17-11(21)18-5-4-12(7-18,10(19)20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRGEFKCDPZPSLDV-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058
1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106191155
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
3-ethyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136060
1-[(2-methylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709102
1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83017337
1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710894
1-(2-methylpropanoyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 118217440
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
(3S)-3-[[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 103357069

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710168) is 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)CC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RGEFKCDPZPSLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-8(2)6-9(3)17-11(21)18-5-4-12(7-18,10(19)20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).