ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide

C13H22BrNO4S — CID 173361402

IUPACethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide
SMILESBr.CCOC(=O)C(C)=C1CCCCN1SCC(=O)OC
InChIInChI=1S/C13H21NO4S.BrH/c1-4-18-13(16)10(2)11-7-5-6-8-14(11)19-9-12(15)17-3;/h4-9H2,1-3H3;1H
InChIKeyRPAHLXRREZXAER-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide

ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide (PubChem CID 173361402) has the molecular formula C13H22BrNO4S and a molecular weight of 368.29 g/mol. Its IUPAC name is ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide
PubChem CID173361402
Molecular FormulaC13H22BrNO4S
Molecular Weight368.29 g/mol
Exact Mass367.05
IUPAC Nameethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide
SMILESBr.CCOC(=O)C(C)=C1CCCCN1SCC(=O)OC
InChIInChI=1S/C13H21NO4S.BrH/c1-4-18-13(16)10(2)11-7-5-6-8-14(11)19-9-12(15)17-3;/h4-9H2,1-3H3;1H
InChIKeyRPAHLXRREZXAER-UHFFFAOYSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate
CID 173361403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide?
The IUPAC name of ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide (CID 173361402) is ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide.
What is the SMILES notation for ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide?
The canonical SMILES for ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide is Br.CCOC(=O)C(C)=C1CCCCN1SCC(=O)OC.
What is the InChIKey of ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide?
The InChIKey is RPAHLXRREZXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S.BrH/c1-4-18-13(16)10(2)11-7-5-6-8-14(11)19-9-12(15)17-3;/h4-9H2,1-3H3;1H.
What are the key properties of ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide?
ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide has a molecular weight of 368.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-methoxy-2-oxoethyl)sulfanylpiperidin-2-ylidene]propanoate;hydrobromide is sourced from PubChem (CID 173361402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).