3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate

C20H30N2O4S — CID 167673395

IUPAC3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
SMILESCCN1CCC2(CC1)C[C@H](CCCOS(=O)(=O)c1ccc(C)cc1)NC2=O
InChIInChI=1S/C20H30N2O4S/c1-3-22-12-10-20(11-13-22)15-17(21-19(20)23)5-4-14-26-27(24,25)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyULNYDCZZKCRZFO-KRWDZBQOSA-N
MW394.54 g/mol
LogP2.47
Rot. Bonds7

About 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate

3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate (PubChem CID 167673395) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
PubChem CID167673395
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
SMILESCCN1CCC2(CC1)C[C@H](CCCOS(=O)(=O)c1ccc(C)cc1)NC2=O
InChIInChI=1S/C20H30N2O4S/c1-3-22-12-10-20(11-13-22)15-17(21-19(20)23)5-4-14-26-27(24,25)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyULNYDCZZKCRZFO-KRWDZBQOSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165146530
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-(2,2-dioxooxathiazinan-4-yl)butyl 4-methylbenzenesulfonate
CID 91844924
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[(2S)-4-[2-[1-[[(2S)-4,4-dimethyl-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]ethyl]-4-methyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 143447968
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate (CID 167673395) is 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate is CCN1CCC2(CC1)C[C@H](CCCOS(=O)(=O)c1ccc(C)cc1)NC2=O.
What is the InChIKey of 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is ULNYDCZZKCRZFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-3-22-12-10-20(11-13-22)15-17(21-19(20)23)5-4-14-26-27(24,25)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate?
3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 394.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167673395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).