N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C14H23F3N2O2 — CID 170030670

IUPACN-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C14H23F3N2O2/c1-12(2,3)9(18-11(21)14(15,16)17)10(20)19-7-6-13(4,5)8-19/h9H,6-8H2,1-5H3,(H,18,21)/t9-/m1/s1
InChIKeyROMOARXJHKNKMP-SECBINFHSA-N
MW308.34 g/mol
LogP2.34
Rot. Bonds2

About N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 170030670) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID170030670
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC NameN-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
InChIInChI=1S/C14H23F3N2O2/c1-12(2,3)9(18-11(21)14(15,16)17)10(20)19-7-6-13(4,5)8-19/h9H,6-8H2,1-5H3,(H,18,21)/t9-/m1/s1
InChIKeyROMOARXJHKNKMP-SECBINFHSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 170030670) is N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1.
What is the InChIKey of N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ROMOARXJHKNKMP-SECBINFHSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-12(2,3)9(18-11(21)14(15,16)17)10(20)19-7-6-13(4,5)8-19/h9H,6-8H2,1-5H3,(H,18,21)/t9-/m1/s1.
What are the key properties of N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 308.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170030670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).