ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane

C17H33F3N2O5 — CID 172626149

IUPACethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.COC=O
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H4O2.C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-4-2-3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;2H,1H3;1-2H3/t6-;;;/m1.../s1
InChIKeyIMWSVRZFTBXMHG-VMESQJNGSA-N
MW402.45 g/mol
LogP3.23
Rot. Bonds3

About ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane

ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (PubChem CID 172626149) has the molecular formula C17H33F3N2O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Nameethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
PubChem CID172626149
Molecular FormulaC17H33F3N2O5
Molecular Weight402.45 g/mol
Exact Mass402.23
IUPAC Nameethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.COC=O
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H4O2.C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-4-2-3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;2H,1H3;1-2H3/t6-;;;/m1.../s1
InChIKeyIMWSVRZFTBXMHG-VMESQJNGSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane 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;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 166156699
ethane;formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 166157130
formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
CID 167481041
butane;ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521827
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-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 167523103
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167523170
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 172626018
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 172626098
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626112
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626113
acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
CID 172626115

Frequently Asked Questions

What is the IUPAC name of ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The IUPAC name of ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (CID 172626149) is ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.
What is the SMILES notation for ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The canonical SMILES for ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is CC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.COC=O.
What is the InChIKey of ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The InChIKey is IMWSVRZFTBXMHG-VMESQJNGSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C4H10.C2H4O2.C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-4-2-3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;2H,1H3;1-2H3/t6-;;;/m1.../s1.
What are the key properties of ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane has a molecular weight of 402.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is sourced from PubChem (CID 172626149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).