ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate

C14H17N3O3 — CID 5391330

IUPACethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C(=O)/C1=N/Nc1ccccc1
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)11-9-17(2)13(18)12(11)16-15-10-7-5-4-6-8-10/h4-8,11,15H,3,9H2,1-2H3/b16-12+/t11-/m0/s1
InChIKeyXPBXCPRHEZYILG-NRMVZKHRSA-N
MW275.31 g/mol
LogP1.11
Rot. Bonds4

About ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate

ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate (PubChem CID 5391330) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate
PubChem CID5391330
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C(=O)/C1=N/Nc1ccccc1
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)11-9-17(2)13(18)12(11)16-15-10-7-5-4-6-8-10/h4-8,11,15H,3,9H2,1-2H3/b16-12+/t11-/m0/s1
InChIKeyXPBXCPRHEZYILG-NRMVZKHRSA-N
XLogP1.11
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (1R,2E,4R,5Z)-2,5-bis(phenylhydrazinylidene)cyclohexane-1,4-dicarboxylate
CID 26475706
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
CID 92529663
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl (2E)-2-(phenylcarbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 134123544
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 83855347
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
ethyl 4-anilino-5-oxo-1,3-diphenylimidazolidine-2-carboxylate
CID 102027595
ethyl 2-methyl-5-(1-phenylethyl)-3,4-dihydropyrazole-4-carboxylate
CID 146474739
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate (CID 5391330) is ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(C)C(=O)/C1=N/Nc1ccccc1.
What is the InChIKey of ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate?
The InChIKey is XPBXCPRHEZYILG-NRMVZKHRSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-14(19)11-9-17(2)13(18)12(11)16-15-10-7-5-4-6-8-10/h4-8,11,15H,3,9H2,1-2H3/b16-12+/t11-/m0/s1.
What are the key properties of ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate?
ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4E)-1-methyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-3-carboxylate is sourced from PubChem (CID 5391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).