methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate

C12H17F3N2O4 — CID 126832114

IUPACmethyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CC(NC(C)=O)C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-7(18)16-8(6-10(19)21-2)11(20)17-5-3-4-9(17)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyOGQKKKUVDHHNDO-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.61
Rot. Bonds4

About methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate

methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate (PubChem CID 126832114) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate
PubChem CID126832114
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CC(NC(C)=O)C(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-7(18)16-8(6-10(19)21-2)11(20)17-5-3-4-9(17)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyOGQKKKUVDHHNDO-UHFFFAOYSA-N
XLogP0.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate (CID 126832114) is methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate is COC(=O)CC(NC(C)=O)C(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is OGQKKKUVDHHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(18)16-8(6-10(19)21-2)11(20)17-5-3-4-9(17)12(13,14)15/h8-9H,3-6H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 310.27 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 126832114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).