butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C22H32N2O6S — CID 165146530

IUPACbutyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)C[C@H](CCOS(=O)(=O)c1ccc(C)cc1)NC2=O
InChIInChI=1S/C22H32N2O6S/c1-3-4-14-29-21(26)24-12-10-22(11-13-24)16-18(23-20(22)25)9-15-30-31(27,28)19-7-5-17(2)6-8-19/h5-8,18H,3-4,9-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyJWSLKGPWEXCIHL-SFHVURJKSA-N
MW452.57 g/mol
LogP3.00
Rot. Bonds8

About butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 165146530) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebutyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID165146530
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Namebutyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)C[C@H](CCOS(=O)(=O)c1ccc(C)cc1)NC2=O
InChIInChI=1S/C22H32N2O6S/c1-3-4-14-29-21(26)24-12-10-22(11-13-24)16-18(23-20(22)25)9-15-30-31(27,28)19-7-5-17(2)6-8-19/h5-8,18H,3-4,9-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyJWSLKGPWEXCIHL-SFHVURJKSA-N
XLogP3.00
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
CID 167673395
butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 175985803
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
butyl 2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 70245325
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 165146530) is butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CCCCOC(=O)N1CCC2(CC1)C[C@H](CCOS(=O)(=O)c1ccc(C)cc1)NC2=O.
What is the InChIKey of butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is JWSLKGPWEXCIHL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-3-4-14-29-21(26)24-12-10-22(11-13-24)16-18(23-20(22)25)9-15-30-31(27,28)19-7-5-17(2)6-8-19/h5-8,18H,3-4,9-16H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 165146530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).