methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate

C8H13NO5 — CID 21468129

IUPACmethyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate
SMILESCOC(=O)C(ON=C(C)C)OC(C)=O
InChIInChI=1S/C8H13NO5/c1-5(2)9-14-8(7(11)12-4)13-6(3)10/h8H,1-4H3
InChIKeyIEWXNJUISVRFLR-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.46
Rot. Bonds4

About methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate

methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate (PubChem CID 21468129) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate
PubChem CID21468129
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namemethyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate
SMILESCOC(=O)C(ON=C(C)C)OC(C)=O
InChIInChI=1S/C8H13NO5/c1-5(2)9-14-8(7(11)12-4)13-6(3)10/h8H,1-4H3
InChIKeyIEWXNJUISVRFLR-UHFFFAOYSA-N
XLogP0.46
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
CID 101037713
methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate
CID 101037730
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
methyl 2-acetyloxy-3-oxopropanoate
CID 14149598
(2S)-2-(propan-2-ylideneamino)oxypropanoate
CID 6931653
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
methyl acetate;ruthenium
CID 160799101

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate?
The IUPAC name of methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate (CID 21468129) is methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate.
What is the SMILES notation for methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate?
The canonical SMILES for methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate is COC(=O)C(ON=C(C)C)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate?
The InChIKey is IEWXNJUISVRFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(2)9-14-8(7(11)12-4)13-6(3)10/h8H,1-4H3.
What are the key properties of methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate?
methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate has a molecular weight of 203.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-(propan-2-ylideneamino)oxyacetate is sourced from PubChem (CID 21468129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).