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

C16H19NO6S — CID 44569081

IUPACmethyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C16H19NO6S/c1-22-16(19)14-10-13(11-17(14)24(2,20)21)23-15(18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3/b9-8+/t13-,14+/m1/s1
InChIKeyOJGRQQLKVKUHGN-VRZZLATASA-N
MW353.40 g/mol
LogP0.82
Rot. Bonds5

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

methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (PubChem CID 44569081) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
PubChem CID44569081
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Namemethyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C16H19NO6S/c1-22-16(19)14-10-13(11-17(14)24(2,20)21)23-15(18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3/b9-8+/t13-,14+/m1/s1
InChIKeyOJGRQQLKVKUHGN-VRZZLATASA-N
XLogP0.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.82
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-methylsulfonyl-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

Related Compounds

4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
4-(3-Phenyl-acryloyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569024
1-Benzenesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569058
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059
methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate
CID 12992982
Methyl 4-methoxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxylate
CID 91624730
[(E,3S)-6-methoxy-6-oxo-1-phenylhex-1-en-3-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 139181323
1-[(4-Fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172909
Methyl 1-[(4-fluorophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971393
(2S,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 154755582
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 11675693

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (CID 44569081) is methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The InChIKey is OJGRQQLKVKUHGN-VRZZLATASA-N. The full InChI is InChI=1S/C16H19NO6S/c1-22-16(19)14-10-13(11-17(14)24(2,20)21)23-15(18)9-8-12-6-4-3-5-7-12/h3-9,13-14H,10-11H2,1-2H3/b9-8+/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methylsulfonyl-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).