(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide

C13H22F3N3O2 — CID 143177301

IUPAC(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCCC1C
InChIInChI=1S/C13H22F3N3O2/c1-8-5-4-6-19(8)12(21)10(7-13(14,15)16)18-11(20)9(2)17-3/h8-10,17H,4-7H2,1-3H3,(H,18,20)/t8?,9-,10+/m0/s1
InChIKeyDYDLUUDWECSELJ-CBMCFHRWSA-N
MW309.33 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 143177301) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID143177301
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCCC1C
InChIInChI=1S/C13H22F3N3O2/c1-8-5-4-6-19(8)12(21)10(7-13(14,15)16)18-11(20)9(2)17-3/h8-10,17H,4-7H2,1-3H3,(H,18,20)/t8?,9-,10+/m0/s1
InChIKeyDYDLUUDWECSELJ-CBMCFHRWSA-N
XLogP1.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
(2S)-2-[(2-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61207464
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2-methyl-3-(methylamino)-1-(2-methylazepan-1-yl)propan-1-one;hydrochloride
CID 119785159
benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
CID 15948449
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide (CID 143177301) is (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCCC1C.
What is the InChIKey of (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is DYDLUUDWECSELJ-CBMCFHRWSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-8-5-4-6-19(8)12(21)10(7-13(14,15)16)18-11(20)9(2)17-3/h8-10,17H,4-7H2,1-3H3,(H,18,20)/t8?,9-,10+/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide?
(2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 309.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2R)-4,4,4-trifluoro-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 143177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).