tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate

C20H31FN2O2S — CID 118662335

IUPACtert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H31FN2O2S/c1-18(2,3)25-17(24)23-13-12-19(14-23)8-10-20(11-9-19,22(4)5)15-6-7-16(21)26-15/h6-7H,8-14H2,1-5H3
InChIKeyULYOEIHSURFPEM-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 118662335) has the molecular formula C20H31FN2O2S and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID118662335
Molecular FormulaC20H31FN2O2S
Molecular Weight382.55 g/mol
Exact Mass382.21
IUPAC Nametert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H31FN2O2S/c1-18(2,3)25-17(24)23-13-12-19(14-23)8-10-20(11-9-19,22(4)5)15-6-7-16(21)26-15/h6-7H,8-14H2,1-5H3
InChIKeyULYOEIHSURFPEM-UHFFFAOYSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-Dimethylamino-8-(5-fluorothiophen-2-yl)-3-oxo-2-azaspiro[4.5]decane-2-carboxylic acid tert-butyl ester
CID 118661931
8-(Dimethylamino)-8-(5-fluorothiophen-2-yl)-2-[2-(1-methoxycyclopropyl)ethyl]-2-azaspiro[4.5]decan-3-one
CID 118661993
[8-(Dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 118662049
2-butyl-8-(5-fluorothiophen-2-yl)-N,N-dimethyl-2-azaspiro[4.5]decan-8-amine
CID 118662057
1-[8-(Dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 118662107
1-[8-Dimethylamino-8-(5-fluorothiophen-2-yl)-3-azaspiro[4.5]decan-3-yl]-3-methoxy-3-methylbutan-1-one
CID 118662289
8-(Dimethylamino)-8-(5-fluorothiophen-2-yl)-2-(3-methoxy-3-methylbutyl)-2-azaspiro[4.5]decan-3-one
CID 118662375
Tert-butyl [8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl] carbonate
CID 118665970
Tert-butyl [8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate
CID 118665977
(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
CID 118666298
1-[8-(Dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
CID 118666300
(E)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
CID 140799402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate (CID 118662335) is tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate is CN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is ULYOEIHSURFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2S/c1-18(2,3)25-17(24)23-13-12-19(14-23)8-10-20(11-9-19,22(4)5)15-6-7-16(21)26-15/h6-7H,8-14H2,1-5H3.
What are the key properties of tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 118662335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).