tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate

C21H29N3O6S — CID 175786571

IUPACtert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CCCC2)C1
InChIInChI=1S/C21H29N3O6S/c1-19(2,3)30-18(25)22-13-12-21(20(14-22)10-4-5-11-20)15-23(21)31(28,29)17-8-6-16(7-9-17)24(26)27/h6-9H,4-5,10-15H2,1-3H3
InChIKeyVPYHBGODLYOAAS-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate

tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate (PubChem CID 175786571) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
PubChem CID175786571
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Nametert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CCCC2)C1
InChIInChI=1S/C21H29N3O6S/c1-19(2,3)30-18(25)22-13-12-21(20(14-22)10-4-5-11-20)15-23(21)31(28,29)17-8-6-16(7-9-17)24(26)27/h6-9H,4-5,10-15H2,1-3H3
InChIKeyVPYHBGODLYOAAS-UHFFFAOYSA-N
XLogP3.54
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
CID 171613191
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
CID 86682348
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate
CID 170560980
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate?
The IUPAC name of tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate (CID 175786571) is tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate?
The canonical SMILES for tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate is CC(C)(C)OC(=O)N1CCC2(CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CCCC2)C1.
What is the InChIKey of tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate?
The InChIKey is VPYHBGODLYOAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-19(2,3)30-18(25)22-13-12-21(20(14-22)10-4-5-11-20)15-23(21)31(28,29)17-8-6-16(7-9-17)24(26)27/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate?
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate is sourced from PubChem (CID 175786571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).