methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate

C16H23NO5S — CID 18920110

IUPACmethyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
SMILESCCc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C16H23NO5S/c1-4-11-8-14(17-7-5-6-12(18)10-17)15(23(3,20)21)9-13(11)16(19)22-2/h8-9,12,18H,4-7,10H2,1-3H3
InChIKeyUZGKEPPTSCHFBP-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate

methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate (PubChem CID 18920110) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
PubChem CID18920110
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
SMILESCCc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C16H23NO5S/c1-4-11-8-14(17-7-5-6-12(18)10-17)15(23(3,20)21)9-13(11)16(19)22-2/h8-9,12,18H,4-7,10H2,1-3H3
InChIKeyUZGKEPPTSCHFBP-UHFFFAOYSA-N
XLogP1.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate (CID 18920110) is methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate is CCc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The InChIKey is UZGKEPPTSCHFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-11-8-14(17-7-5-6-12(18)10-17)15(23(3,20)21)9-13(11)16(19)22-2/h8-9,12,18H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate has a molecular weight of 341.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate is sourced from PubChem (CID 18920110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).