tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate

C20H30N2O3S — CID 75458099

IUPACtert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCc1sc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1C
InChIInChI=1S/C20H30N2O3S/c1-6-15-14(2)11-16(26-15)17(23)21-9-7-20(12-21)8-10-22(13-20)18(24)25-19(3,4)5/h11H,6-10,12-13H2,1-5H3
InChIKeyMBOKXEJYPKNOAL-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 75458099) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID75458099
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Nametert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCc1sc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1C
InChIInChI=1S/C20H30N2O3S/c1-6-15-14(2)11-16(26-15)17(23)21-9-7-20(12-21)8-10-22(13-20)18(24)25-19(3,4)5/h11H,6-10,12-13H2,1-5H3
InChIKeyMBOKXEJYPKNOAL-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
[4-(ethylaminomethyl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 119645835
(3,3-difluoropyrrolidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 155572084
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118729
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 75458099) is tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCc1sc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1C.
What is the InChIKey of tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is MBOKXEJYPKNOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-6-15-14(2)11-16(26-15)17(23)21-9-7-20(12-21)8-10-22(13-20)18(24)25-19(3,4)5/h11H,6-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-ethyl-4-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 75458099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).