methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate

C19H25NO4 — CID 91275245

IUPACmethyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C1\C(=O)OC(C)(C)C1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-12(2)11-14(17(21)23-5)20-16-15(13-9-7-6-8-10-13)19(3,4)24-18(16)22/h6-10,12,14-15H,11H2,1-5H3/b20-16-
InChIKeyCHRMEZIRUYSVHG-SILNSSARSA-N
MW331.41 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate

methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate (PubChem CID 91275245) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate
PubChem CID91275245
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C1\C(=O)OC(C)(C)C1c1ccccc1
InChIInChI=1S/C19H25NO4/c1-12(2)11-14(17(21)23-5)20-16-15(13-9-7-6-8-10-13)19(3,4)24-18(16)22/h6-10,12,14-15H,11H2,1-5H3/b20-16-
InChIKeyCHRMEZIRUYSVHG-SILNSSARSA-N
XLogP3.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-[(4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]propanoyl]amino]pentanoate
CID 54475654
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
CID 106701074
methyl 4-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]pentanoate
CID 78971251
methyl 2-[[2,2,4,6,7-pentamethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran-5-yl]oxy]-2-phenylacetate
CID 10116253
methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
CID 12019148
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
CID 106700921
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate (CID 91275245) is methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)/N=C1\C(=O)OC(C)(C)C1c1ccccc1.
What is the InChIKey of methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate?
The InChIKey is CHRMEZIRUYSVHG-SILNSSARSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)11-14(17(21)23-5)20-16-15(13-9-7-6-8-10-13)19(3,4)24-18(16)22/h6-10,12,14-15H,11H2,1-5H3/b20-16-.
What are the key properties of methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate?
methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate has a molecular weight of 331.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,5-dimethyl-2-oxo-4-phenyloxolan-3-ylidene)amino]-4-methylpentanoate is sourced from PubChem (CID 91275245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).