tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate

C21H34N2O2S — CID 59311813

IUPACtert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(C)C1(c2cccs2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H34N2O2S/c1-19(2,3)25-18(24)23-14-12-20(13-15-23)8-10-21(11-9-20,22(4)5)17-7-6-16-26-17/h6-7,16H,8-15H2,1-5H3
InChIKeyIWIRFKFZGURSPV-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 59311813) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID59311813
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(C)C1(c2cccs2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H34N2O2S/c1-19(2,3)25-18(24)23-14-12-20(13-15-23)8-10-21(11-9-20,22(4)5)17-7-6-16-26-17/h6-7,16H,8-15H2,1-5H3
InChIKeyIWIRFKFZGURSPV-UHFFFAOYSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate (CID 59311813) is tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate is CN(C)C1(c2cccs2)CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is IWIRFKFZGURSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-19(2,3)25-18(24)23-14-12-20(13-15-23)8-10-21(11-9-20,22(4)5)17-7-6-16-26-17/h6-7,16H,8-15H2,1-5H3.
What are the key properties of tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 378.58 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(dimethylamino)-9-thiophen-2-yl-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 59311813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).