1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate

C16H26F2N2O5 — CID 166454777

IUPAC1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)NCC(C)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26F2N2O5/c1-14(2,3)25-13(23)20-8-6-16(7-9-20,12(22)24-5)11(21)19-10-15(4,17)18/h6-10H2,1-5H3,(H,19,21)
InChIKeyJISKQXRKYKNWKY-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.95
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate (PubChem CID 166454777) has the molecular formula C16H26F2N2O5 and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
PubChem CID166454777
Molecular FormulaC16H26F2N2O5
Molecular Weight364.39 g/mol
Exact Mass364.18
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)NCC(C)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26F2N2O5/c1-14(2,3)25-13(23)20-8-6-16(7-9-20,12(22)24-5)11(21)19-10-15(4,17)18/h6-10H2,1-5H3,(H,19,21)
InChIKeyJISKQXRKYKNWKY-UHFFFAOYSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-Butyl 4-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate
CID 25418822
Methyl 1-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 88991122
1-O-tert-butyl 4-O-methyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
CID 88991157
4-(2,2-Difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 166454672
1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
CID 166454705
Lithium 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-4-carboxylate
CID 166454736
1-O-tert-butyl 4-O-methyl 4-[3-(trifluoromethyl)azetidine-1-carbonyl]piperidine-1,4-dicarboxylate
CID 166454788
4-Carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59486918
4-Dimethylcarbamoyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 59509452
N-Boc-4-Carbamoyl piperidine-4-carboxylic acid ethyl ester
CID 74889478
1-O-tert-butyl 4-O-methyl 4-carbamoylpiperidine-1,4-dicarboxylate
CID 178540865
1-(1,1-Dimethylethyl) 4-(aminocarbonyl)-1,4-piperidinedicarboxylate
CID 170984607

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate (CID 166454777) is 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate is COC(=O)C1(C(=O)NCC(C)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate?
The InChIKey is JISKQXRKYKNWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O5/c1-14(2,3)25-13(23)20-8-6-16(7-9-20,12(22)24-5)11(21)19-10-15(4,17)18/h6-10H2,1-5H3,(H,19,21).
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate has a molecular weight of 364.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(2,2-difluoropropylcarbamoyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 166454777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).