2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate

C17H20N3O6- — CID 8897659

IUPAC2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-2-25-14-6-5-11(8-13(14)17(23)24)9-19-20-16(22)15(21)18-10-12-4-3-7-26-12/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-9-/t12-/m0/s1
InChIKeyMHCHHIYZMSTTOF-AOPUEWEHSA-M
MW362.36 g/mol
LogP-0.81
Rot. Bonds7

About 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate

2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 8897659) has the molecular formula C17H20N3O6- and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID8897659
Molecular FormulaC17H20N3O6-
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-2-25-14-6-5-11(8-13(14)17(23)24)9-19-20-16(22)15(21)18-10-12-4-3-7-26-12/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-9-/t12-/m0/s1
InChIKeyMHCHHIYZMSTTOF-AOPUEWEHSA-M
XLogP-0.81
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8988993
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126179179
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126261746
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126159256
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate (CID 8897659) is 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate is CCOc1ccc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-].
What is the InChIKey of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is MHCHHIYZMSTTOF-AOPUEWEHSA-M. The full InChI is InChI=1S/C17H21N3O6/c1-2-25-14-6-5-11(8-13(14)17(23)24)9-19-20-16(22)15(21)18-10-12-4-3-7-26-12/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-9-/t12-/m0/s1.
What are the key properties of 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate?
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 362.36 g/mol, XLogP of -0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8897659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).