methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate

C15H19NO4 — CID 174501865

IUPACmethyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
SMILES[H]/N=C(\C(=O)CC)c1cc(OC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C15H19NO4/c1-5-13(17)14(16)10-6-11(15(18)19-4)8-12(7-10)20-9(2)3/h6-9,16H,5H2,1-4H3/b16-14-
InChIKeyOURPJKOUEMIDSD-PEZBUJJGSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds6

About methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate

methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate (PubChem CID 174501865) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
PubChem CID174501865
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
SMILES[H]/N=C(\C(=O)CC)c1cc(OC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C15H19NO4/c1-5-13(17)14(16)10-6-11(15(18)19-4)8-12(7-10)20-9(2)3/h6-9,16H,5H2,1-4H3/b16-14-
InChIKeyOURPJKOUEMIDSD-PEZBUJJGSA-N
XLogP2.61
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
CID 174501867
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate
CID 58528954
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
dimethyl 5-[(3-propan-2-yloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1339052
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
methyl 3-propan-2-yloxy-5-pyrazin-2-yloxybenzoate
CID 174658036
methyl 3-(methylamino)-4-propanimidoylbenzoate
CID 174256132

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate (CID 174501865) is methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate is [H]/N=C(\C(=O)CC)c1cc(OC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate?
The InChIKey is OURPJKOUEMIDSD-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-13(17)14(16)10-6-11(15(18)19-4)8-12(7-10)20-9(2)3/h6-9,16H,5H2,1-4H3/b16-14-.
What are the key properties of methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate?
methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate has a molecular weight of 277.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate is sourced from PubChem (CID 174501865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).