1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate

C15H22F3NO6 — CID 67586505

IUPAC1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO6/c1-5-23-11(20)10-8-9(24-12(21)15(16,17)18)6-7-19(10)13(22)25-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeySDBICJWTSKHFME-NXEZZACHSA-N
MW369.34 g/mol
LogP2.42
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate (PubChem CID 67586505) has the molecular formula C15H22F3NO6 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
PubChem CID67586505
Molecular FormulaC15H22F3NO6
Molecular Weight369.34 g/mol
Exact Mass369.14
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO6/c1-5-23-11(20)10-8-9(24-12(21)15(16,17)18)6-7-19(10)13(22)25-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeySDBICJWTSKHFME-NXEZZACHSA-N
XLogP2.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 4-pyrrolidin-1-ylpiperidine-1,2-dicarboxylate
CID 77265324
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662
1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
CID 67586796
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate (CID 67586505) is 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@H](OC(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate?
The InChIKey is SDBICJWTSKHFME-NXEZZACHSA-N. The full InChI is InChI=1S/C15H22F3NO6/c1-5-23-11(20)10-8-9(24-12(21)15(16,17)18)6-7-19(10)13(22)25-14(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate has a molecular weight of 369.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,4R)-4-(2,2,2-trifluoroacetyl)oxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 67586505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).