tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate

C21H30N2O6S — CID 53484598

IUPACtert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H30N2O6S/c1-20(2,3)29-19(25)22-12-9-21(15-22)10-13-23(14-11-21)30(26,27)17-8-6-5-7-16(17)18(24)28-4/h5-8H,9-15H2,1-4H3
InChIKeyRHRREGLISICYAV-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 53484598) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID53484598
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Nametert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H30N2O6S/c1-20(2,3)29-19(25)22-12-9-21(15-22)10-13-23(14-11-21)30(26,27)17-8-6-5-7-16(17)18(24)28-4/h5-8H,9-15H2,1-4H3
InChIKeyRHRREGLISICYAV-UHFFFAOYSA-N
XLogP2.88
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
tert-butyl 2-[4-[amino(hydroxy)methyl]-5-[(2-fluorobenzoyl)amino]thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 144743157
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 53484598) is tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is RHRREGLISICYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-20(2,3)29-19(25)22-12-9-21(15-22)10-13-23(14-11-21)30(26,27)17-8-6-5-7-16(17)18(24)28-4/h5-8H,9-15H2,1-4H3.
What are the key properties of tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 53484598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).