[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate

C16H23NO4S — CID 95970365

IUPAC[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C16H23NO4S/c1-22(18,19)21-15-7-10-20-16(11-15)8-9-17(13-16)12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyGEBZPCVBXSAHLQ-HOTGVXAUSA-N
MW325.43 g/mol
LogP1.79
Rot. Bonds4

About [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate

[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate (PubChem CID 95970365) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate.

Molecular Properties

Compound Name[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
PubChem CID95970365
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C16H23NO4S/c1-22(18,19)21-15-7-10-20-16(11-15)8-9-17(13-16)12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyGEBZPCVBXSAHLQ-HOTGVXAUSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.79
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

8-benzyl-1-oxa-8-azaspiro[5.5]undecan-4-ol
CID 132941698
N-[(5S,9S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124782595
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 134078908
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823
2-benzyl-8-[(3-fluoro-2-pyridinyl)oxy]-5-oxa-2-azaspiro[3.5]nonane
CID 131653629
N-[(4R)-9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98894396
9-benzyl-11-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 132941699
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156

Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate?
The IUPAC name of [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate (CID 95970365) is [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate.
What is the SMILES notation for [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate?
The canonical SMILES for [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate?
The InChIKey is GEBZPCVBXSAHLQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-22(18,19)21-15-7-10-20-16(11-15)8-9-17(13-16)12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate?
[(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate has a molecular weight of 325.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl] methanesulfonate is sourced from PubChem (CID 95970365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).