3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate

C14H25F3N2O5 — CID 176706804

IUPAC3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
SMILESCC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC(N)=O.O=CO
InChIInChI=1S/C11H18F3NO.C2H5NO2.CH2O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-5-2(3)4;2-1-3/h8H,4-7H2,1-3H3;1H3,(H2,3,4);1H,(H,2,3)
InChIKeyIZKIMSYZCPWGHK-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.25
Rot. Bonds1

About 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate

3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate (PubChem CID 176706804) has the molecular formula C14H25F3N2O5 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
PubChem CID176706804
Molecular FormulaC14H25F3N2O5
Molecular Weight358.36 g/mol
Exact Mass358.17
IUPAC Name3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
SMILESCC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC(N)=O.O=CO
InChIInChI=1S/C11H18F3NO.C2H5NO2.CH2O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-5-2(3)4;2-1-3/h8H,4-7H2,1-3H3;1H3,(H2,3,4);1H,(H,2,3)
InChIKeyIZKIMSYZCPWGHK-UHFFFAOYSA-N
XLogP2.25
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521548
3,3-Dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
CID 170632494
3,3-dimethyl-1-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate
CID 176706807
3,3-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;methyl formate
CID 176706808
Azane;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;formic acid
CID 170631614

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate?
The IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate (CID 176706804) is 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate.
What is the SMILES notation for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate?
The canonical SMILES for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate is CC(C)(C)CC(=O)N1CCC(C(F)(F)F)C1.COC(N)=O.O=CO.
What is the InChIKey of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate?
The InChIKey is IZKIMSYZCPWGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO.C2H5NO2.CH2O2/c1-10(2,3)6-9(16)15-5-4-8(7-15)11(12,13)14;1-5-2(3)4;2-1-3/h8H,4-7H2,1-3H3;1H3,(H2,3,4);1H,(H,2,3).
What are the key properties of 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate?
3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate has a molecular weight of 358.36 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one;formic acid;methyl carbamate is sourced from PubChem (CID 176706804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).