1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate

C13H19F2NO5 — CID 170340146

IUPAC1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)F)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19F2NO5/c1-13(2,3)21-12(19)16-6-7(9(14)15)5-8(10(16)17)11(18)20-4/h7-9H,5-6H2,1-4H3
InChIKeyLMFOEUSOFPXJCK-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.82
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate (PubChem CID 170340146) has the molecular formula C13H19F2NO5 and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate
PubChem CID170340146
Molecular FormulaC13H19F2NO5
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)F)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19F2NO5/c1-13(2,3)21-12(19)16-6-7(9(14)15)5-8(10(16)17)11(18)20-4/h7-9H,5-6H2,1-4H3
InChIKeyLMFOEUSOFPXJCK-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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

1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
4-O-tert-butyl 6-O-methyl 7-oxo-4-azaspiro[2.5]octane-4,6-dicarboxylate
CID 126650534
4-[2-[6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoazepan-4-yl]ethyl]benzoic acid
CID 67667945
(1S,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
CID 86680441
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 3-O-ethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopiperidine-1,3-dicarboxylate
CID 15386081
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
tert-butyl 4-(1,2-dihydroxyethyl)-2-oxopyrrolidine-1-carboxylate
CID 74343675

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate (CID 170340146) is 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate is COC(=O)C1CC(C(F)F)CN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate?
The InChIKey is LMFOEUSOFPXJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO5/c1-13(2,3)21-12(19)16-6-7(9(14)15)5-8(10(16)17)11(18)20-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate has a molecular weight of 307.29 g/mol, XLogP of 1.82, 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-methyl 5-(difluoromethyl)-2-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 170340146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).