tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate

C31H47N3O6S — CID 170605775

IUPACtert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC=C2CCC(OCC3N(C(=O)OC(C)(C)C)CCCC34CCCC(=O)N4)CC2)cc1
InChIInChI=1S/C31H47N3O6S/c1-23-10-16-26(17-11-23)41(37,38)32-20-6-8-24-12-14-25(15-13-24)39-22-27-31(18-5-9-28(35)33-31)19-7-21-34(27)29(36)40-30(2,3)4/h8,10-11,16-17,25,27,32H,5-7,9,12-15,18-22H2,1-4H3,(H,33,35)/b24-8-
InChIKeyRXNOEMOIWDVNRE-GYRAYZOKSA-N
MW589.80 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 170605775) has the molecular formula C31H47N3O6S and a molecular weight of 589.80 g/mol. Its IUPAC name is tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID170605775
Molecular FormulaC31H47N3O6S
Molecular Weight589.80 g/mol
Exact Mass589.32
IUPAC Nametert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC=C2CCC(OCC3N(C(=O)OC(C)(C)C)CCCC34CCCC(=O)N4)CC2)cc1
InChIInChI=1S/C31H47N3O6S/c1-23-10-16-26(17-11-23)41(37,38)32-20-6-8-24-12-14-25(15-13-24)39-22-27-31(18-5-9-28(35)33-31)19-7-21-34(27)29(36)40-30(2,3)4/h8,10-11,16-17,25,27,32H,5-7,9,12-15,18-22H2,1-4H3,(H,33,35)/b24-8-
InChIKeyRXNOEMOIWDVNRE-GYRAYZOKSA-N
XLogP4.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-7-[(4-hydroxycyclohexyl)oxymethyl]-2-oxo-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605682
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate
CID 135029766
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 1-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)oxymethyl]-8-methyl-11-oxa-2,7-diazaspiro[5.6]dodecane-2-carboxylate
CID 166107630
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
CID 102392777
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate (CID 170605775) is tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate is Cc1ccc(S(=O)(=O)NCCC=C2CCC(OCC3N(C(=O)OC(C)(C)C)CCCC34CCCC(=O)N4)CC2)cc1.
What is the InChIKey of tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is RXNOEMOIWDVNRE-GYRAYZOKSA-N. The full InChI is InChI=1S/C31H47N3O6S/c1-23-10-16-26(17-11-23)41(37,38)32-20-6-8-24-12-14-25(15-13-24)39-22-27-31(18-5-9-28(35)33-31)19-7-21-34(27)29(36)40-30(2,3)4/h8,10-11,16-17,25,27,32H,5-7,9,12-15,18-22H2,1-4H3,(H,33,35)/b24-8-.
What are the key properties of tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate?
tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 589.80 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 170605775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).