ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate

C15H21NO4 — CID 143084603

IUPACethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
SMILESCCOC(=O)CC(NC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)10-13(16-3)11-6-8-12(9-7-11)15(18)20-5-2/h6-9,13,16H,4-5,10H2,1-3H3
InChIKeyWDNFHYTWXAUZFG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.08
Rot. Bonds7

About ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate

ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate (PubChem CID 143084603) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
PubChem CID143084603
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate
SMILESCCOC(=O)CC(NC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)10-13(16-3)11-6-8-12(9-7-11)15(18)20-5-2/h6-9,13,16H,4-5,10H2,1-3H3
InChIKeyWDNFHYTWXAUZFG-UHFFFAOYSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
ethyl 3-(3-ethoxyphenyl)-3-(methylamino)propanoate
CID 65236327
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate?
The IUPAC name of ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate (CID 143084603) is ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate.
What is the SMILES notation for ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate?
The canonical SMILES for ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate is CCOC(=O)CC(NC)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate?
The InChIKey is WDNFHYTWXAUZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-14(17)10-13(16-3)11-6-8-12(9-7-11)15(18)20-5-2/h6-9,13,16H,4-5,10H2,1-3H3.
What are the key properties of ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate?
ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-ethoxy-1-(methylamino)-3-oxopropyl]benzoate is sourced from PubChem (CID 143084603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).