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

C15H27F3N2O5 — CID 167521548

IUPACformic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C12H23NO2.C2H2F3NO.CH2O2/c1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;2-1-3/h9-10H,6-8H2,1-5H3;(H2,6,7);1H,(H,2,3)/t9?,10-;;/m1../s1
InChIKeyNPTMOFOHWOKNDR-RBWXRWSZSA-N
MW372.38 g/mol
LogP1.65
Rot. Bonds3

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

formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521548) has the molecular formula C15H27F3N2O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nameformic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167521548
Molecular FormulaC15H27F3N2O5
Molecular Weight372.38 g/mol
Exact Mass372.19
IUPAC Nameformic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C12H23NO2.C2H2F3NO.CH2O2/c1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;2-1-3/h9-10H,6-8H2,1-5H3;(H2,6,7);1H,(H,2,3)/t9?,10-;;/m1../s1
InChIKeyNPTMOFOHWOKNDR-RBWXRWSZSA-N
XLogP1.65
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.65
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

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;formic acid;2,2,2-trifluoroacetamide
CID 167521830
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-[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
[3-(1,1-Difluoroethyl)oxetan-3-yl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
CID 177980606
formic acid;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one
CID 167521683

Frequently Asked Questions

What is the IUPAC name of formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167521548) is formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F.O=CO.
What is the InChIKey of formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is NPTMOFOHWOKNDR-RBWXRWSZSA-N. The full InChI is InChI=1S/C12H23NO2.C2H2F3NO.CH2O2/c1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;2-1-3/h9-10H,6-8H2,1-5H3;(H2,6,7);1H,(H,2,3)/t9?,10-;;/m1../s1.
What are the key properties of formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 372.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).