methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate

C15H18O5 — CID 92845848

IUPACmethyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
SMILESCCOC(=O)[C@H](Cc1cccc(C(=O)OC)c1)C(C)=O
InChIInChI=1S/C15H18O5/c1-4-20-15(18)13(10(2)16)9-11-6-5-7-12(8-11)14(17)19-3/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyJEBYNZRYYOYJAT-CYBMUJFWSA-N
MW278.30 g/mol
LogP1.78
Rot. Bonds6

About methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate

methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate (PubChem CID 92845848) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
PubChem CID92845848
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
SMILESCCOC(=O)[C@H](Cc1cccc(C(=O)OC)c1)C(C)=O
InChIInChI=1S/C15H18O5/c1-4-20-15(18)13(10(2)16)9-11-6-5-7-12(8-11)14(17)19-3/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyJEBYNZRYYOYJAT-CYBMUJFWSA-N
XLogP1.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate?
The IUPAC name of methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate (CID 92845848) is methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate?
The canonical SMILES for methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate is CCOC(=O)[C@H](Cc1cccc(C(=O)OC)c1)C(C)=O.
What is the InChIKey of methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate?
The InChIKey is JEBYNZRYYOYJAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-20-15(18)13(10(2)16)9-11-6-5-7-12(8-11)14(17)19-3/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate?
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate has a molecular weight of 278.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate is sourced from PubChem (CID 92845848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).