ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate

C16H19NO5S — CID 155934058

IUPACethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESC=C1CN(S(C)(=O)=O)C[C@@]1(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-4-22-15(19)16(14(18)13-8-6-5-7-9-13)11-17(10-12(16)2)23(3,20)21/h5-9H,2,4,10-11H2,1,3H3/t16-/m0/s1
InChIKeySRMAKRQKGFSZFY-INIZCTEOSA-N
MW337.40 g/mol
LogP1.25
Rot. Bonds5

About ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate

ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate (PubChem CID 155934058) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
PubChem CID155934058
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESC=C1CN(S(C)(=O)=O)C[C@@]1(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-4-22-15(19)16(14(18)13-8-6-5-7-9-13)11-17(10-12(16)2)23(3,20)21/h5-9H,2,4,10-11H2,1,3H3/t16-/m0/s1
InChIKeySRMAKRQKGFSZFY-INIZCTEOSA-N
XLogP1.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 22897627
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CID 102133731
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
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CID 40929952
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
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ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate
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triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
(4-methylsulfonylpiperazin-1-yl)methyl benzoate
CID 174640875
ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
CID 124626361
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
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ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate (CID 155934058) is ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate is C=C1CN(S(C)(=O)=O)C[C@@]1(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate?
The InChIKey is SRMAKRQKGFSZFY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-4-22-15(19)16(14(18)13-8-6-5-7-9-13)11-17(10-12(16)2)23(3,20)21/h5-9H,2,4,10-11H2,1,3H3/t16-/m0/s1.
What are the key properties of ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate?
ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155934058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).