(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H23F3N2O3 — CID 120963602

IUPAC(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1)C1CCOCC1
InChIInChI=1S/C15H23F3N2O3/c1-14(2,9-3-5-23-6-4-9)13(22)20-7-10(12(19)21)11(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,21)/t10-,11-/m1/s1
InChIKeySXLXBDCDIHBYOH-GHMZBOCLSA-N
MW336.35 g/mol
LogP1.56
Rot. Bonds3

About (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963602) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963602
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1)C1CCOCC1
InChIInChI=1S/C15H23F3N2O3/c1-14(2,9-3-5-23-6-4-9)13(22)20-7-10(12(19)21)11(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,21)/t10-,11-/m1/s1
InChIKeySXLXBDCDIHBYOH-GHMZBOCLSA-N
XLogP1.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963571
(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154796950
(3S,4S)-1-(1-cyclohexylazetidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 128864559
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
(3S,4S)-1-(1-tert-butyl-3-methylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949479
3-methyl-3-(oxan-4-yl)butan-2-one
CID 58834303
(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
2-methyl-2-(oxan-4-yl)propanoyl chloride
CID 87333065
(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963638
trans-(1R,2R)-2-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154876152

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963602) is (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1)C1CCOCC1.
What is the InChIKey of (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is SXLXBDCDIHBYOH-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-14(2,9-3-5-23-6-4-9)13(22)20-7-10(12(19)21)11(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).