methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate

C20H27NO4S — CID 166439655

IUPACmethyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate
SMILESC=C[C@H](C(=O)OC)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1/C=C/CC
InChIInChI=1S/C20H27NO4S/c1-5-7-8-16-13-21(14-19(16)18(6-2)20(22)25-4)26(23,24)17-11-9-15(3)10-12-17/h6-12,16,18-19H,2,5,13-14H2,1,3-4H3/b8-7+/t16-,18-,19-/m0/s1
InChIKeyZYFZJHJFAWMBKX-ANHNSEMMSA-N
MW377.51 g/mol
LogP3.17
Rot. Bonds7

About methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate

methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate (PubChem CID 166439655) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate
PubChem CID166439655
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate
SMILESC=C[C@H](C(=O)OC)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1/C=C/CC
InChIInChI=1S/C20H27NO4S/c1-5-7-8-16-13-21(14-19(16)18(6-2)20(22)25-4)26(23,24)17-11-9-15(3)10-12-17/h6-12,16,18-19H,2,5,13-14H2,1,3-4H3/b8-7+/t16-,18-,19-/m0/s1
InChIKeyZYFZJHJFAWMBKX-ANHNSEMMSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate?
The IUPAC name of methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate (CID 166439655) is methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate.
What is the SMILES notation for methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate?
The canonical SMILES for methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate is C=C[C@H](C(=O)OC)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1/C=C/CC.
What is the InChIKey of methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate?
The InChIKey is ZYFZJHJFAWMBKX-ANHNSEMMSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-5-7-8-16-13-21(14-19(16)18(6-2)20(22)25-4)26(23,24)17-11-9-15(3)10-12-17/h6-12,16,18-19H,2,5,13-14H2,1,3-4H3/b8-7+/t16-,18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate?
methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate has a molecular weight of 377.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S,4R)-4-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-3-enoate is sourced from PubChem (CID 166439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).