benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate

C17H23NO5S — CID 86748633

IUPACbenzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCS(=O)(=O)OC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H23NO5S/c1-24(20,21)23-15-11-17(12-15)7-9-18(10-8-17)16(19)22-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeySCJMXQSGXPFBKO-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.54
Rot. Bonds4

About benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate

benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 86748633) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID86748633
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namebenzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCS(=O)(=O)OC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H23NO5S/c1-24(20,21)23-15-11-17(12-15)7-9-18(10-8-17)16(19)22-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeySCJMXQSGXPFBKO-UHFFFAOYSA-N
XLogP2.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 160500157
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
CID 159519892
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate (CID 86748633) is benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate is CS(=O)(=O)OC1CC2(CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SCJMXQSGXPFBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-24(20,21)23-15-11-17(12-15)7-9-18(10-8-17)16(19)22-13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3.
What are the key properties of benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 86748633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).