methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate

C17H21NO4S — CID 11232946

IUPACmethyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESC=C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-5-17(3)12-18(11-14(17)10-16(19)22-4)23(20,21)15-8-6-13(2)7-9-15/h5-10H,1,11-12H2,2-4H3/b14-10+/t17-/m1/s1
InChIKeyMEGNBUKXWWAFJM-IDKBZEPQSA-N
MW335.43 g/mol
LogP2.29
Rot. Bonds4

About methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate

methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (PubChem CID 11232946) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
PubChem CID11232946
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESC=C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-5-17(3)12-18(11-14(17)10-16(19)22-4)23(20,21)15-8-6-13(2)7-9-15/h5-10H,1,11-12H2,2-4H3/b14-10+/t17-/m1/s1
InChIKeyMEGNBUKXWWAFJM-IDKBZEPQSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (CID 11232946) is methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is C=C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The InChIKey is MEGNBUKXWWAFJM-IDKBZEPQSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-17(3)12-18(11-14(17)10-16(19)22-4)23(20,21)15-8-6-13(2)7-9-15/h5-10H,1,11-12H2,2-4H3/b14-10+/t17-/m1/s1.
What are the key properties of methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate has a molecular weight of 335.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is sourced from PubChem (CID 11232946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).