benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate

C21H22N2O4 — CID 140667098

IUPACbenzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(C=C1CCN(C(=O)OCc2ccccc2)C1=O)Nc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-19(22-18-10-6-3-7-11-18)14-17-12-13-23(20(17)24)21(25)27-15-16-8-4-2-5-9-16/h2-11,14,19,22H,12-13,15H2,1H3
InChIKeyAYSLDEUMRYGBCB-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.57
Rot. Bonds6

About benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate

benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate (PubChem CID 140667098) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate
PubChem CID140667098
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namebenzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(C=C1CCN(C(=O)OCc2ccccc2)C1=O)Nc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-19(22-18-10-6-3-7-11-18)14-17-12-13-23(20(17)24)21(25)27-15-16-8-4-2-5-9-16/h2-11,14,19,22H,12-13,15H2,1H3
InChIKeyAYSLDEUMRYGBCB-UHFFFAOYSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
CID 10517395
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl 6-[(Z)-1-methoxy-2-phenylethenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 134933309
benzyl 6-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 67513920
benzyl aziridine-1-carboxylate;silane
CID 158496499
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate (CID 140667098) is benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate is COC(C=C1CCN(C(=O)OCc2ccccc2)C1=O)Nc1ccccc1.
What is the InChIKey of benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is AYSLDEUMRYGBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-19(22-18-10-6-3-7-11-18)14-17-12-13-23(20(17)24)21(25)27-15-16-8-4-2-5-9-16/h2-11,14,19,22H,12-13,15H2,1H3.
What are the key properties of benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate?
benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-anilino-2-methoxyethylidene)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 140667098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).