[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

C15H18AlN3O5 — CID 144651587

IUPAC[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESC=[Al]N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccccc2N)C1=O
InChIInChI=1S/C14H17N3O5.CH2.Al/c1-8(18)22-12(11-13(19)16-6-7-21-11)14(20)17-10-5-3-2-4-9(10)15;;/h2-5,11-12H,6-7,15H2,1H3,(H2,16,17,19,20);1H2;/q;;+1/p-1/t11-,12-;;/m1../s1
InChIKeyLIHIFMATTFASEO-MBORUXJMSA-M
MW347.31 g/mol
LogP-0.58
Rot. Bonds5

About [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate

[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (PubChem CID 144651587) has the molecular formula C15H18AlN3O5 and a molecular weight of 347.31 g/mol. Its IUPAC name is [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
PubChem CID144651587
Molecular FormulaC15H18AlN3O5
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
SMILESC=[Al]N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccccc2N)C1=O
InChIInChI=1S/C14H17N3O5.CH2.Al/c1-8(18)22-12(11-13(19)16-6-7-21-11)14(20)17-10-5-3-2-4-9(10)15;;/h2-5,11-12H,6-7,15H2,1H3,(H2,16,17,19,20);1H2;/q;;+1/p-1/t11-,12-;;/m1../s1
InChIKeyLIHIFMATTFASEO-MBORUXJMSA-M
XLogP-0.58
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-aminoanilino)-1-oxopropan-2-yl] acetate
CID 167409598
2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
CID 76717395
N-(2-aminophenyl)-2-(oxan-4-yloxy)propanamide
CID 54979655
2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-oxo-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]ethyl]-3-oxomorpholin-4-yl]phenyl]acetic acid
CID 136625641
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 58181770
(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
CID 130442718
(2R)-2-acetyloxy-2-[(2R)-4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58181883
(2R)-2-acetyloxy-2-[(2R)-4-[2-(difluoromethoxy)-3-methoxycarbonylphenyl]-3-oxomorpholin-2-yl]acetic acid
CID 67033718
N-(2-aminophenyl)-2-cyclobutyloxypropanamide
CID 62116312
[2-(4-carbamimidoyl-3-chloroanilino)-2-oxo-1-[3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
CID 76717235
N-(2-aminophenyl)-2-(3-hydroxypyrrolidin-1-yl)propanamide
CID 62942601

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate (CID 144651587) is [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is C=[Al]N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccccc2N)C1=O.
What is the InChIKey of [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
The InChIKey is LIHIFMATTFASEO-MBORUXJMSA-M. The full InChI is InChI=1S/C14H17N3O5.CH2.Al/c1-8(18)22-12(11-13(19)16-6-7-21-11)14(20)17-10-5-3-2-4-9(10)15;;/h2-5,11-12H,6-7,15H2,1H3,(H2,16,17,19,20);1H2;/q;;+1/p-1/t11-,12-;;/m1../s1.
What are the key properties of [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate?
[(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate has a molecular weight of 347.31 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-aminoanilino)-1-[(2R)-4-methylidenealumanyl-3-oxomorpholin-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 144651587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).