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

C18H24N2O6S — CID 146242734

IUPAC(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CC3(CCN(C(=O)O)CC3)C(=O)N2)cc1
InChIInChI=1S/C18H24N2O6S/c1-13-2-4-15(5-3-13)27(24,25)26-11-6-14-12-18(16(21)19-14)7-9-20(10-8-18)17(22)23/h2-5,14H,6-12H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyYFZBNCYIHJPTGP-AWEZNQCLSA-N
MW396.47 g/mol
LogP1.74
Rot. Bonds5

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

(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 146242734) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
PubChem CID146242734
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CC3(CCN(C(=O)O)CC3)C(=O)N2)cc1
InChIInChI=1S/C18H24N2O6S/c1-13-2-4-15(5-3-13)27(24,25)26-11-6-14-12-18(16(21)19-14)7-9-20(10-8-18)17(22)23/h2-5,14H,6-12H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyYFZBNCYIHJPTGP-AWEZNQCLSA-N
XLogP1.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165146530
3-[(3S)-8-ethyl-1-oxo-2,8-diazaspiro[4.5]decan-3-yl]propyl 4-methylbenzenesulfonate
CID 167673395
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 146242734) is (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid is Cc1ccc(S(=O)(=O)OCC[C@H]2CC3(CCN(C(=O)O)CC3)C(=O)N2)cc1.
What is the InChIKey of (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is YFZBNCYIHJPTGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-13-2-4-15(5-3-13)27(24,25)26-11-6-14-12-18(16(21)19-14)7-9-20(10-8-18)17(22)23/h2-5,14H,6-12H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 146242734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).