methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate

C18H17NO3S — CID 134945022

IUPACmethyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C/C(=C\c2cccs2)C(=O)N1
InChIInChI=1S/C18H17NO3S/c1-22-17(21)18(11-13-6-3-2-4-7-13)12-14(16(20)19-18)10-15-8-5-9-23-15/h2-10H,11-12H2,1H3,(H,19,20)/b14-10+/t18-/m0/s1
InChIKeyMSBKZLIEOULONV-MDNBWPLSSA-N
MW327.41 g/mol
LogP2.81
Rot. Bonds4

About methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate

methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate (PubChem CID 134945022) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate
PubChem CID134945022
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namemethyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C/C(=C\c2cccs2)C(=O)N1
InChIInChI=1S/C18H17NO3S/c1-22-17(21)18(11-13-6-3-2-4-7-13)12-14(16(20)19-18)10-15-8-5-9-23-15/h2-10H,11-12H2,1H3,(H,19,20)/b14-10+/t18-/m0/s1
InChIKeyMSBKZLIEOULONV-MDNBWPLSSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate (CID 134945022) is methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)C/C(=C\c2cccs2)C(=O)N1.
What is the InChIKey of methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate?
The InChIKey is MSBKZLIEOULONV-MDNBWPLSSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-17(21)18(11-13-6-3-2-4-7-13)12-14(16(20)19-18)10-15-8-5-9-23-15/h2-10H,11-12H2,1H3,(H,19,20)/b14-10+/t18-/m0/s1.
What are the key properties of methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate?
methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-2-benzyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).