[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate

C9H16NO4S- — CID 174934092

IUPAC[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
SMILESCOC(=O)CC1CCN(CS(=O)[O-])CC1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)6-8-2-4-10(5-3-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1
InChIKeyPWZTUYFVCDLWSQ-UHFFFAOYSA-M
MW234.30 g/mol
LogP0.10
Rot. Bonds4

About [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate

[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate (PubChem CID 174934092) has the molecular formula C9H16NO4S- and a molecular weight of 234.30 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
PubChem CID174934092
Molecular FormulaC9H16NO4S-
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
SMILESCOC(=O)CC1CCN(CS(=O)[O-])CC1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)6-8-2-4-10(5-3-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1
InChIKeyPWZTUYFVCDLWSQ-UHFFFAOYSA-M
XLogP0.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-butylpiperidin-4-yl)acetate
CID 29064272
ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
(4-propanoyloxypiperidin-1-yl)methanesulfinate
CID 174458303
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672
methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate (CID 174934092) is [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate is COC(=O)CC1CCN(CS(=O)[O-])CC1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate?
The InChIKey is PWZTUYFVCDLWSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO4S/c1-14-9(11)6-8-2-4-10(5-3-8)7-15(12)13/h8H,2-7H2,1H3,(H,12,13)/p-1.
What are the key properties of [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate?
[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate has a molecular weight of 234.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 174934092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).