ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate

C11H21N2O3S+ — CID 59756965

IUPACethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate
SMILESCCOC(=O)C(NC=O)C1(S)CC[NH+](C)CC1
InChIInChI=1S/C11H20N2O3S/c1-3-16-10(15)9(12-8-14)11(17)4-6-13(2)7-5-11/h8-9,17H,3-7H2,1-2H3,(H,12,14)/p+1
InChIKeyCIVAWSNWMSMAQE-UHFFFAOYSA-O
MW261.37 g/mol
LogP-1.36
Rot. Bonds5

About ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate

ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate (PubChem CID 59756965) has the molecular formula C11H21N2O3S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate
PubChem CID59756965
Molecular FormulaC11H21N2O3S+
Molecular Weight261.37 g/mol
Exact Mass261.13
IUPAC Nameethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate
SMILESCCOC(=O)C(NC=O)C1(S)CC[NH+](C)CC1
InChIInChI=1S/C11H20N2O3S/c1-3-16-10(15)9(12-8-14)11(17)4-6-13(2)7-5-11/h8-9,17H,3-7H2,1-2H3,(H,12,14)/p+1
InChIKeyCIVAWSNWMSMAQE-UHFFFAOYSA-O
XLogP-1.36
TPSA59.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate?
The IUPAC name of ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate (CID 59756965) is ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate.
What is the SMILES notation for ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate?
The canonical SMILES for ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate is CCOC(=O)C(NC=O)C1(S)CC[NH+](C)CC1.
What is the InChIKey of ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate?
The InChIKey is CIVAWSNWMSMAQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3S/c1-3-16-10(15)9(12-8-14)11(17)4-6-13(2)7-5-11/h8-9,17H,3-7H2,1-2H3,(H,12,14)/p+1.
What are the key properties of ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate?
ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate has a molecular weight of 261.37 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formamido-2-(1-methyl-4-sulfanylpiperidin-1-ium-4-yl)acetate is sourced from PubChem (CID 59756965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).