tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate

C13H18F3NO4 — CID 50742311

IUPACtert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-6-4-5-8(17)9(18)7-10(19)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyLMHCUUOPKFEGRC-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate (PubChem CID 50742311) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
PubChem CID50742311
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-6-4-5-8(17)9(18)7-10(19)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyLMHCUUOPKFEGRC-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
tert-butyl (2S)-2-[2-(cyclopropylamino)acetyl]pyrrolidine-1-carboxylate
CID 18606692
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate (CID 50742311) is tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The InChIKey is LMHCUUOPKFEGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-12(2,3)21-11(20)17-6-4-5-8(17)9(18)7-10(19)13(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 50742311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).