2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate

C22H27NO7S — CID 167288823

IUPAC2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate
SMILESCOc1ccc(CN2C(=O)CCC(c3ccc(OCCOS(C)(=O)=O)cc3)C2O)cc1
InChIInChI=1S/C22H27NO7S/c1-28-18-7-3-16(4-8-18)15-23-21(24)12-11-20(22(23)25)17-5-9-19(10-6-17)29-13-14-30-31(2,26)27/h3-10,20,22,25H,11-15H2,1-2H3
InChIKeyIKDDOEYOSWOSNV-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.27
Rot. Bonds9

About 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate

2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate (PubChem CID 167288823) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate
PubChem CID167288823
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate
SMILESCOc1ccc(CN2C(=O)CCC(c3ccc(OCCOS(C)(=O)=O)cc3)C2O)cc1
InChIInChI=1S/C22H27NO7S/c1-28-18-7-3-16(4-8-18)15-23-21(24)12-11-20(22(23)25)17-5-9-19(10-6-17)29-13-14-30-31(2,26)27/h3-10,20,22,25H,11-15H2,1-2H3
InChIKeyIKDDOEYOSWOSNV-UHFFFAOYSA-N
XLogP2.27
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate (CID 167288823) is 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate is COc1ccc(CN2C(=O)CCC(c3ccc(OCCOS(C)(=O)=O)cc3)C2O)cc1.
What is the InChIKey of 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate?
The InChIKey is IKDDOEYOSWOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-28-18-7-3-16(4-8-18)15-23-21(24)12-11-20(22(23)25)17-5-9-19(10-6-17)29-13-14-30-31(2,26)27/h3-10,20,22,25H,11-15H2,1-2H3.
What are the key properties of 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate?
2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate has a molecular weight of 449.53 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 167288823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).