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

C26H32F2N2O3 — CID 118962923

IUPACtert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(32)30-14-12-22(31)26(17-30)13-15-29(16-26)23(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,22-23,31H,12-17H2,1-3H3
InChIKeyWRBAFNIZEYPIJG-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.75
Rot. Bonds3

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

tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 118962923) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID118962923
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(32)30-14-12-22(31)26(17-30)13-15-29(16-26)23(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,22-23,31H,12-17H2,1-3H3
InChIKeyWRBAFNIZEYPIJG-UHFFFAOYSA-N
XLogP4.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 130404438
(5R,6R)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol;(5R,6S)-2-[bis(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-6-ol
CID 159271370
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 118962923) is tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1.
What is the InChIKey of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is WRBAFNIZEYPIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(32)30-14-12-22(31)26(17-30)13-15-29(16-26)23(18-4-8-20(27)9-5-18)19-6-10-21(28)11-7-19/h4-11,22-23,31H,12-17H2,1-3H3.
What are the key properties of tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate?
tert-butyl 2-[bis(4-fluorophenyl)methyl]-10-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 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-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 118962923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).