ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate

C14H17NO5S — CID 651998

IUPACethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-2-20-14(17)12-8-9-15(13(12)16)21(18,19)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKVDMYXVTDGUXKS-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.93
Rot. Bonds5

About ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate

ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 651998) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate
PubChem CID651998
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-2-20-14(17)12-8-9-15(13(12)16)21(18,19)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKVDMYXVTDGUXKS-UHFFFAOYSA-N
XLogP0.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate (CID 651998) is ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is KVDMYXVTDGUXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-20-14(17)12-8-9-15(13(12)16)21(18,19)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate?
ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzylsulfonyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 651998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).