[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid

C19H27NO5S — CID 123581658

IUPAC[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid
SMILESCCCC1(O)CCC2(CCN(c3ccc(CS(=O)(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C19H27NO5S/c1-2-7-19(22)10-8-18(9-11-19)12-13-20(17(18)21)16-5-3-15(4-6-16)14-26(23,24)25/h3-6,22H,2,7-14H2,1H3,(H,23,24,25)
InChIKeyRWBGYQSIXAPRGP-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.90
Rot. Bonds5

About [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid

[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid (PubChem CID 123581658) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid
PubChem CID123581658
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid
SMILESCCCC1(O)CCC2(CCN(c3ccc(CS(=O)(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C19H27NO5S/c1-2-7-19(22)10-8-18(9-11-19)12-13-20(17(18)21)16-5-3-15(4-6-16)14-26(23,24)25/h3-6,22H,2,7-14H2,1H3,(H,23,24,25)
InChIKeyRWBGYQSIXAPRGP-UHFFFAOYSA-N
XLogP2.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-2-phenyl-8-propyl-2-azaspiro[4.5]decan-1-one
CID 123999552
2-[4-(2,2-difluoro-1-hydroxypropyl)phenyl]-8-hydroxy-8-propyl-2-azaspiro[4.5]decan-1-one
CID 58229933
2-(4-propylphenyl)-2-azaspiro[4.5]decane-1,8-dione
CID 66579436
2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
CID 58230174
8-hydroxy-8-(methoxymethyl)-2-(4-propan-2-yloxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 58230002
8-hydroxy-2-(6-propan-2-yloxy-3-pyridinyl)-8-(propylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
CID 52912178
2-(4-cyclopropylphenyl)-8-hydroxy-8-methyl-2-azaspiro[4.5]decan-1-one
CID 58230086
8-hydroxy-8-(2,2,2-trifluoroethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 58230071
8-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)methyl]-8-hydroxy-2-[4-(trifluoromethyl)phenyl]-2-azaspiro[4.5]decan-1-one
CID 66551684
8-hydroxy-2-(4-propan-2-ylphenyl)-8-prop-1-en-2-yl-2-azaspiro[4.5]decan-1-one
CID 58229910
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
8-hydroxy-2-(4-propan-2-ylphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911982

Frequently Asked Questions

What is the IUPAC name of [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid?
The IUPAC name of [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid (CID 123581658) is [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid is CCCC1(O)CCC2(CCN(c3ccc(CS(=O)(=O)O)cc3)C2=O)CC1.
What is the InChIKey of [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid?
The InChIKey is RWBGYQSIXAPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-2-7-19(22)10-8-18(9-11-19)12-13-20(17(18)21)16-5-3-15(4-6-16)14-26(23,24)25/h3-6,22H,2,7-14H2,1H3,(H,23,24,25).
What are the key properties of [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid?
[4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid has a molecular weight of 381.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-hydroxy-1-oxo-8-propyl-2-azaspiro[4.5]decan-2-yl)phenyl]methanesulfonic acid is sourced from PubChem (CID 123581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).