tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate

C28H38F2N2O6 — CID 166077689

IUPACtert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C3CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2(F)F)cc1C=O
InChIInChI=1S/C28H38F2N2O6/c1-27(2,3)38-26(35)31-10-7-21(8-11-31)37-22-14-20(15-22)32-12-9-24(28(29,30)17-32)18-5-6-23(25(34)36-4)19(13-18)16-33/h5-6,13,16,20-22,24H,7-12,14-15,17H2,1-4H3
InChIKeyYQTPRHJPIJEQKE-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 166077689) has the molecular formula C28H38F2N2O6 and a molecular weight of 536.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID166077689
Molecular FormulaC28H38F2N2O6
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Nametert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C3CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2(F)F)cc1C=O
InChIInChI=1S/C28H38F2N2O6/c1-27(2,3)38-26(35)31-10-7-21(8-11-31)37-22-14-20(15-22)32-12-9-24(28(29,30)17-32)18-5-6-23(25(34)36-4)19(13-18)16-33/h5-6,13,16,20-22,24H,7-12,14-15,17H2,1-4H3
InChIKeyYQTPRHJPIJEQKE-UHFFFAOYSA-N
XLogP4.66
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(1-cyclobutylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 86608801
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate;tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 167540560
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate (CID 166077689) is tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate is COC(=O)c1ccc(C2CCN(C3CC(OC4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2(F)F)cc1C=O.
What is the InChIKey of tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is YQTPRHJPIJEQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O6/c1-27(2,3)38-26(35)31-10-7-21(8-11-31)37-22-14-20(15-22)32-12-9-24(28(29,30)17-32)18-5-6-23(25(34)36-4)19(13-18)16-33/h5-6,13,16,20-22,24H,7-12,14-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3,3-difluoro-4-(3-formyl-4-methoxycarbonylphenyl)piperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 166077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).