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

C21H21NO6S — CID 44569058

IUPACmethyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c1-27-21(24)19-14-17(28-20(23)13-12-16-8-4-2-5-9-16)15-22(19)29(25,26)18-10-6-3-7-11-18/h2-13,17,19H,14-15H2,1H3/b13-12+/t17-,19+/m1/s1
InChIKeyUYJOQDJNVXQEPP-NYQNCTAXSA-N
MW415.47 g/mol
LogP2.25
Rot. Bonds6

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

methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (PubChem CID 44569058) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
PubChem CID44569058
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO6S/c1-27-21(24)19-14-17(28-20(23)13-12-16-8-4-2-5-9-16)15-22(19)29(25,26)18-10-6-3-7-11-18/h2-13,17,19H,14-15H2,1H3/b13-12+/t17-,19+/m1/s1
InChIKeyUYJOQDJNVXQEPP-NYQNCTAXSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
Methyl (2S,4R)-4-hydroxy-1-tosylpyrrolidine-2-carboxylate
CID 6930803
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
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-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Benzenesulfonyl-4-benzenesulfonyloxy-pyrrolidine-2-carboxylic acid methyl ester
CID 44569039
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
1-Methanesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569081
(S)-2-(Toluene-4-sulfonyl)-6,10-dioxa-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 44576614
methyl (3S)-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxylate
CID 44576615

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate (CID 44569058) is methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(benzenesulfonyl)-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)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
The InChIKey is UYJOQDJNVXQEPP-NYQNCTAXSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-27-21(24)19-14-17(28-20(23)13-12-16-8-4-2-5-9-16)15-22(19)29(25,26)18-10-6-3-7-11-18/h2-13,17,19H,14-15H2,1H3/b13-12+/t17-,19+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.25, 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-(benzenesulfonyl)-4-[(E)-3-phenylprop-2-enoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).