3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

C16H29F3N2O4 — CID 170632494

IUPAC3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C13H25NO.C2H2F3NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;3-2(4,5)1(6)7;2-1-3/h10H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3)
InChIKeyRXVIVNFVMWBYQE-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.66
Rot. Bonds1

About 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 170632494) has the molecular formula C16H29F3N2O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
PubChem CID170632494
Molecular FormulaC16H29F3N2O4
Molecular Weight370.41 g/mol
Exact Mass370.21
IUPAC Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C13H25NO.C2H2F3NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;3-2(4,5)1(6)7;2-1-3/h10H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3)
InChIKeyRXVIVNFVMWBYQE-UHFFFAOYSA-N
XLogP2.66
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 166157130
formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521548
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521966
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167523170
3,3-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
CID 176706804
3,3-dimethyl-1-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
CID 176706807
Azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
CID 170631614
3,3-dimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;formic acid
CID 171088027

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (CID 170632494) is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.
What is the SMILES notation for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The canonical SMILES for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide is CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F.O=CO.
What is the InChIKey of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The InChIKey is RXVIVNFVMWBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C2H2F3NO.CH2O2/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;3-2(4,5)1(6)7;2-1-3/h10H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3).
What are the key properties of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide?
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 370.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).