prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate

C17H21NO5S — CID 53495103

IUPACprop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H21NO5S/c1-4-12-23-16(20)17(3)10-5-11-18(15(17)19)24(21,22)14-8-6-13(2)7-9-14/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyWVAUSQXGPVOICY-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.04
Rot. Bonds5

About prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate

prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (PubChem CID 53495103) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
PubChem CID53495103
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameprop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C17H21NO5S/c1-4-12-23-16(20)17(3)10-5-11-18(15(17)19)24(21,22)14-8-6-13(2)7-9-14/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyWVAUSQXGPVOICY-UHFFFAOYSA-N
XLogP2.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (CID 53495103) is prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is C=CCOC(=O)C1(C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The InChIKey is WVAUSQXGPVOICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-4-12-23-16(20)17(3)10-5-11-18(15(17)19)24(21,22)14-8-6-13(2)7-9-14/h4,6-9H,1,5,10-12H2,2-3H3.
What are the key properties of prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 53495103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).