tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C19H27N3O5S — CID 121483419

IUPACtert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(S(C)(=O)=O)cn1)C2=O
InChIInChI=1S/C19H27N3O5S/c1-18(2,3)27-17(24)21-10-7-19(8-11-21)9-12-22(16(19)23)15-6-5-14(13-20-15)28(4,25)26/h5-6,13H,7-12H2,1-4H3
InChIKeyMZPQSQJYZMJBLA-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 121483419) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID121483419
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Nametert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(S(C)(=O)=O)cn1)C2=O
InChIInChI=1S/C19H27N3O5S/c1-18(2,3)27-17(24)21-10-7-19(8-11-21)9-12-22(16(19)23)15-6-5-14(13-20-15)28(4,25)26/h5-6,13H,7-12H2,1-4H3
InChIKeyMZPQSQJYZMJBLA-UHFFFAOYSA-N
XLogP2.24
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(5-amino-3-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171627167
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 2-(2-methyl-5-oxo-2H-furan-3-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709471
CID 89265211
CID 89265211
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 164705168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 121483419) is tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(S(C)(=O)=O)cn1)C2=O.
What is the InChIKey of tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MZPQSQJYZMJBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-18(2,3)27-17(24)21-10-7-19(8-11-21)9-12-22(16(19)23)15-6-5-14(13-20-15)28(4,25)26/h5-6,13H,7-12H2,1-4H3.
What are the key properties of tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 121483419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).