tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C19H30N2O2S — CID 68952905

IUPACtert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1ccsc1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O2S/c1-15-5-12-24-16(15)13-20-9-6-19(7-10-20)8-11-21(14-19)17(22)23-18(2,3)4/h5,12H,6-11,13-14H2,1-4H3
InChIKeyOQENBWAVKDBIBQ-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 68952905) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID68952905
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1ccsc1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H30N2O2S/c1-15-5-12-24-16(15)13-20-9-6-19(7-10-20)8-11-21(14-19)17(22)23-18(2,3)4/h5,12H,6-11,13-14H2,1-4H3
InChIKeyOQENBWAVKDBIBQ-UHFFFAOYSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 68952905) is tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is Cc1ccsc1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is OQENBWAVKDBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-5-12-24-16(15)13-20-9-6-19(7-10-20)8-11-21(14-19)17(22)23-18(2,3)4/h5,12H,6-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 350.53 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 68952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).