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

C16H19NO4S — CID 14202357

IUPACmethyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC
InChIInChI=1S/C16H19NO4S/c1-4-13-10-17(11-14(13)9-16(18)21-3)22(19,20)15-7-5-12(2)6-8-15/h4-9,13H,1,10-11H2,2-3H3/b14-9+/t13-/m1/s1
InChIKeyHUURRKGOHCBIRR-OZYJXZHSSA-N
MW321.40 g/mol
LogP1.90
Rot. Bonds4

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

methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (PubChem CID 14202357) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
PubChem CID14202357
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC
InChIInChI=1S/C16H19NO4S/c1-4-13-10-17(11-14(13)9-16(18)21-3)22(19,20)15-7-5-12(2)6-8-15/h4-9,13H,1,10-11H2,2-3H3/b14-9+/t13-/m1/s1
InChIKeyHUURRKGOHCBIRR-OZYJXZHSSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.90
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-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (CID 14202357) is methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The InChIKey is HUURRKGOHCBIRR-OZYJXZHSSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-13-10-17(11-14(13)9-16(18)21-3)22(19,20)15-7-5-12(2)6-8-15/h4-9,13H,1,10-11H2,2-3H3/b14-9+/t13-/m1/s1.
What are the key properties of methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate has a molecular weight of 321.40 g/mol, XLogP of 1.90, 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-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is sourced from PubChem (CID 14202357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).