methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate

C22H23NO6S — CID 44569024

IUPACmethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6S/c1-16-8-11-19(12-9-16)30(26,27)23-15-18(14-20(23)22(25)28-2)29-21(24)13-10-17-6-4-3-5-7-17/h3-13,18,20H,14-15H2,1-2H3/b13-10+/t18-,20+/m1/s1
InChIKeyJLQIQGSTZQRJFN-QKFVEJEJSA-N
MW429.49 g/mol
LogP2.56
Rot. Bonds6

About methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (PubChem CID 44569024) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
PubChem CID44569024
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO6S/c1-16-8-11-19(12-9-16)30(26,27)23-15-18(14-20(23)22(25)28-2)29-21(24)13-10-17-6-4-3-5-7-17/h3-13,18,20H,14-15H2,1-2H3/b13-10+/t18-,20+/m1/s1
InChIKeyJLQIQGSTZQRJFN-QKFVEJEJSA-N
XLogP2.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate 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,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (CID 44569024) is methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The InChIKey is JLQIQGSTZQRJFN-QKFVEJEJSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-16-8-11-19(12-9-16)30(26,27)23-15-18(14-20(23)22(25)28-2)29-21(24)13-10-17-6-4-3-5-7-17/h3-13,18,20H,14-15H2,1-2H3/b13-10+/t18-,20+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).