methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate

C18H21N3O7S — CID 178167671

IUPACmethyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C3(CC3)C2=O)CCC1
InChIInChI=1S/C18H21N3O7S/c1-28-16(23)18(7-2-8-18)19-11-12-20(17(9-10-17)15(19)22)29(26,27)14-5-3-13(4-6-14)21(24)25/h3-6H,2,7-12H2,1H3
InChIKeyFRNUCNLBNSDZHJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.06
Rot. Bonds5

About methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate

methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate (PubChem CID 178167671) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate
PubChem CID178167671
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Namemethyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C3(CC3)C2=O)CCC1
InChIInChI=1S/C18H21N3O7S/c1-28-16(23)18(7-2-8-18)19-11-12-20(17(9-10-17)15(19)22)29(26,27)14-5-3-13(4-6-14)21(24)25/h3-6H,2,7-12H2,1H3
InChIKeyFRNUCNLBNSDZHJ-UHFFFAOYSA-N
XLogP1.06
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid
CID 178167897
(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate
CID 140979425
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571
N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4207290
2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
CID 87749059
methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
CID 139191139
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139095675
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
9-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-1,9-diazaspiro[4.5]decan-10-one
CID 162635414
1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
CID 23648666
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate (CID 178167671) is methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate is COC(=O)C1(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C3(CC3)C2=O)CCC1.
What is the InChIKey of methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate?
The InChIKey is FRNUCNLBNSDZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-28-16(23)18(7-2-8-18)19-11-12-20(17(9-10-17)15(19)22)29(26,27)14-5-3-13(4-6-14)21(24)25/h3-6H,2,7-12H2,1H3.
What are the key properties of methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate?
methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 178167671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).