methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate

C11H19NO4 — CID 156510626

IUPACmethyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate
SMILESCOC(=O)C(C)/N=C/C(C)(C)COC(C)=O
InChIInChI=1S/C11H19NO4/c1-8(10(14)15-5)12-6-11(3,4)7-16-9(2)13/h6,8H,7H2,1-5H3/b12-6+
InChIKeyKPMBNUMXVTZRCU-WUXMJOGZSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate

methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate (PubChem CID 156510626) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate
PubChem CID156510626
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate
SMILESCOC(=O)C(C)/N=C/C(C)(C)COC(C)=O
InChIInChI=1S/C11H19NO4/c1-8(10(14)15-5)12-6-11(3,4)7-16-9(2)13/h6,8H,7H2,1-5H3/b12-6+
InChIKeyKPMBNUMXVTZRCU-WUXMJOGZSA-N
XLogP1.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate?
The IUPAC name of methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate (CID 156510626) is methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate?
The canonical SMILES for methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate is COC(=O)C(C)/N=C/C(C)(C)COC(C)=O.
What is the InChIKey of methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate?
The InChIKey is KPMBNUMXVTZRCU-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(10(14)15-5)12-6-11(3,4)7-16-9(2)13/h6,8H,7H2,1-5H3/b12-6+.
What are the key properties of methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate?
methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate has a molecular weight of 229.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyloxy-2,2-dimethylpropylidene)amino]propanoate is sourced from PubChem (CID 156510626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).