methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate

C20H25NO3 — CID 15505129

IUPACmethyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
SMILESCOC(=O)/C(=N\OCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c1-23-19(22)18(21-24-13-14-5-3-2-4-6-14)20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-13H2,1H3/b21-18+
InChIKeyROHKEQPHZVITKG-DYTRJAOYSA-N
MW327.42 g/mol
LogP3.95
Rot. Bonds5

About methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate

methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate (PubChem CID 15505129) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
PubChem CID15505129
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
SMILESCOC(=O)/C(=N\OCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c1-23-19(22)18(21-24-13-14-5-3-2-4-6-14)20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-13H2,1H3/b21-18+
InChIKeyROHKEQPHZVITKG-DYTRJAOYSA-N
XLogP3.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
CID 68512829
N-(2-phenylmethoxyphenyl)adamantane-1-carboxamide
CID 10784818
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
N'-benzyladamantane-1-carboximidamide
CID 18373602
methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate
CID 67303150
methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
CID 135478845
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
(E)-1-cyclopropyl-N-phenylmethoxyethanimine
CID 163358834
methyl 2-benzylimino-2-chloroacetate
CID 159056583

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate?
The IUPAC name of methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate (CID 15505129) is methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate is COC(=O)/C(=N\OCc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate?
The InChIKey is ROHKEQPHZVITKG-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-23-19(22)18(21-24-13-14-5-3-2-4-6-14)20-10-15-7-16(11-20)9-17(8-15)12-20/h2-6,15-17H,7-13H2,1H3/b21-18+.
What are the key properties of methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate?
methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate has a molecular weight of 327.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate is sourced from PubChem (CID 15505129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).