tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate

C27H34F2N2O3 — CID 118970211

IUPACtert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)CC12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C27H34F2N2O3/c1-26(2,3)34-25(32)31-15-13-23(33-4)27(18-31)14-16-30(17-27)24(19-5-9-21(28)10-6-19)20-7-11-22(29)12-8-20/h5-12,23-24H,13-18H2,1-4H3
InChIKeyUKBIRNPISSWFGF-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate

tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 118970211) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID118970211
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)CC12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C27H34F2N2O3/c1-26(2,3)34-25(32)31-15-13-23(33-4)27(18-31)14-16-30(17-27)24(19-5-9-21(28)10-6-19)20-7-11-22(29)12-8-20/h5-12,23-24H,13-18H2,1-4H3
InChIKeyUKBIRNPISSWFGF-UHFFFAOYSA-N
XLogP5.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 118970211) is tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate is COC1CCN(C(=O)OC(C)(C)C)CC12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is UKBIRNPISSWFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-26(2,3)34-25(32)31-15-13-23(33-4)27(18-31)14-16-30(17-27)24(19-5-9-21(28)10-6-19)20-7-11-22(29)12-8-20/h5-12,23-24H,13-18H2,1-4H3.
What are the key properties of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-methoxy-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 118970211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).