tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

C19H23NO5 — CID 134918419

IUPACtert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)c2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(23)16-14(12-15(21)24-4)10-11-20(16)17(22)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/b14-12-
InChIKeyVCXHHTQGFJNNKU-OWBHPGMISA-N
MW345.40 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (PubChem CID 134918419) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
PubChem CID134918419
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)c2ccccc2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(23)16-14(12-15(21)24-4)10-11-20(16)17(22)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/b14-12-
InChIKeyVCXHHTQGFJNNKU-OWBHPGMISA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (CID 134918419) is tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is COC(=O)/C=C1/CCN(C(=O)c2ccccc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The InChIKey is VCXHHTQGFJNNKU-OWBHPGMISA-N. The full InChI is InChI=1S/C19H23NO5/c1-19(2,3)25-18(23)16-14(12-15(21)24-4)10-11-20(16)17(22)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/b14-12-.
What are the key properties of tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-1-benzoyl-3-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134918419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).