tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

C12H16F3NO4 — CID 18456551

IUPACtert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C(=O)C1
InChIInChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-7(8(17)6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3
InChIKeyFUHZEIWXMXDMSS-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (PubChem CID 18456551) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
PubChem CID18456551
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Nametert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C(=O)C1
InChIInChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-7(8(17)6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3
InChIKeyFUHZEIWXMXDMSS-UHFFFAOYSA-N
XLogP1.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.94
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 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate (CID 18456551) is tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
The InChIKey is FUHZEIWXMXDMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-11(2,3)20-10(19)16-5-4-7(8(17)6-16)9(18)12(13,14)15/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate?
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 18456551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).