dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate

C17H21NO6 — CID 177443571

IUPACdimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]1CCO/N=C/c1ccc(OC)cc1
InChIInChI=1S/C17H21NO6/c1-21-14-6-4-12(5-7-14)11-18-24-9-8-13-10-17(13,15(19)22-2)16(20)23-3/h4-7,11,13H,8-10H2,1-3H3/b18-11+/t13-/m0/s1
InChIKeyKQSBOVJZFTWXES-FHXOWUIVSA-N
MW335.36 g/mol
LogP1.79
Rot. Bonds8

About dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate

dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate (PubChem CID 177443571) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate
PubChem CID177443571
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namedimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]1CCO/N=C/c1ccc(OC)cc1
InChIInChI=1S/C17H21NO6/c1-21-14-6-4-12(5-7-14)11-18-24-9-8-13-10-17(13,15(19)22-2)16(20)23-3/h4-7,11,13H,8-10H2,1-3H3/b18-11+/t13-/m0/s1
InChIKeyKQSBOVJZFTWXES-FHXOWUIVSA-N
XLogP1.79
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
CID 9474937
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
1-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155543637
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444
N-methoxy-1-(4-methoxyphenyl)methanimine
CID 520640
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N-(2-methoxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 6219592
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8569856
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 7700967

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate (CID 177443571) is dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]1CCO/N=C/c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is KQSBOVJZFTWXES-FHXOWUIVSA-N. The full InChI is InChI=1S/C17H21NO6/c1-21-14-6-4-12(5-7-14)11-18-24-9-8-13-10-17(13,15(19)22-2)16(20)23-3/h4-7,11,13H,8-10H2,1-3H3/b18-11+/t13-/m0/s1.
What are the key properties of dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate?
dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 177443571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).