tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride

C19H31ClF4N2O2 — CID 159795047

IUPACtert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2(F)F.Cl.FC1(F)CC12CCNCC2
InChIInChI=1S/C12H19F2NO2.C7H11F2N.ClH/c1-10(2,3)17-9(16)15-6-4-11(5-7-15)8-12(11,13)14;8-7(9)5-6(7)1-3-10-4-2-6;/h4-8H2,1-3H3;10H,1-5H2;1H
InChIKeyWRXHFGVZYXITSI-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.86
Rot. Bonds

About tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride

tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride (PubChem CID 159795047) has the molecular formula C19H31ClF4N2O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride
PubChem CID159795047
Molecular FormulaC19H31ClF4N2O2
Molecular Weight430.91 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2(F)F.Cl.FC1(F)CC12CCNCC2
InChIInChI=1S/C12H19F2NO2.C7H11F2N.ClH/c1-10(2,3)17-9(16)15-6-4-11(5-7-15)8-12(11,13)14;8-7(9)5-6(7)1-3-10-4-2-6;/h4-8H2,1-3H3;10H,1-5H2;1H
InChIKeyWRXHFGVZYXITSI-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride with MolForge

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Related Compounds

tert-Butyl 7,7-difluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 105526240
Tert-butyl 4,4-difluoropiperidine-1-carboxylate;4,4-difluoropiperidine;hydrochloride
CID 161727867
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;3,3-difluoropiperidine
CID 176558582
tert-butyl N-[2-(4-ethylpiperidin-4-yl)ethyl]-N-methylcarbamate;3,3-difluoropiperidine
CID 176558646
tert-butyl N-[2-[1-(3,3-difluoropiperidin-4-yl)-4-ethylpiperidin-4-yl]ethyl]-N-methylcarbamate
CID 176558830
Tert-butyl 5,5-difluoro-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 49759237
Tert-butyl 5,5-difluoro-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 49759491
Tert-butyl 11-(difluoromethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 71305516
tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate
CID 97290112
tert-Butyl 7,7-difluoro-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 105422218
tert-Butyl 7,7-difluoro-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 105422219
tert-Butyl 1-fluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 105519335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride?
The IUPAC name of tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride (CID 159795047) is tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride.
What is the SMILES notation for tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride?
The canonical SMILES for tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride is CC(C)(C)OC(=O)N1CCC2(CC1)CC2(F)F.Cl.FC1(F)CC12CCNCC2.
What is the InChIKey of tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride?
The InChIKey is WRXHFGVZYXITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2.C7H11F2N.ClH/c1-10(2,3)17-9(16)15-6-4-11(5-7-15)8-12(11,13)14;8-7(9)5-6(7)1-3-10-4-2-6;/h4-8H2,1-3H3;10H,1-5H2;1H.
What are the key properties of tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride?
tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride has a molecular weight of 430.91 g/mol, XLogP of 4.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate;2,2-difluoro-6-azaspiro[2.5]octane;hydrochloride is sourced from PubChem (CID 159795047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).