1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate

C13H19F2NO5 — CID 95757497

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1=O
InChIInChI=1S/C13H19F2NO5/c1-5-20-10(18)8-6-16(7-13(14,15)9(8)17)11(19)21-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyAUERBRVZUVQZFY-MRVPVSSYSA-N
MW307.29 g/mol
LogP1.62
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 95757497) has the molecular formula C13H19F2NO5 and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
PubChem CID95757497
Molecular FormulaC13H19F2NO5
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1=O
InChIInChI=1S/C13H19F2NO5/c1-5-20-10(18)8-6-16(7-13(14,15)9(8)17)11(19)21-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyAUERBRVZUVQZFY-MRVPVSSYSA-N
XLogP1.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
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7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate (CID 95757497) is 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is AUERBRVZUVQZFY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19F2NO5/c1-5-20-10(18)8-6-16(7-13(14,15)9(8)17)11(19)21-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 307.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 95757497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).