2-[benzyl(methyl)amino]ethyl 3-oxobutanoate

C14H19NO3 — CID 11776829

IUPAC2-[benzyl(methyl)amino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-12(16)10-14(17)18-9-8-15(2)11-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyHPHPTGDPZSEYMB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds7

About 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate

2-[benzyl(methyl)amino]ethyl 3-oxobutanoate (PubChem CID 11776829) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 3-oxobutanoate
PubChem CID11776829
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[benzyl(methyl)amino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-12(16)10-14(17)18-9-8-15(2)11-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyHPHPTGDPZSEYMB-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
CID 102623
Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
CID 2723880
Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
CID 419705
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
Diethyl benzyliminodiacetate
CID 5235503
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Pyrrolidinium, 3-(acetyloxy)-1-methyl-1-(phenylmethyl)-, bromide (1:1)
CID 65515
Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester
CID 11740518

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate (CID 11776829) is 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate?
The InChIKey is HPHPTGDPZSEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-12(16)10-14(17)18-9-8-15(2)11-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate?
2-[benzyl(methyl)amino]ethyl 3-oxobutanoate has a molecular weight of 249.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 3-oxobutanoate is sourced from PubChem (CID 11776829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).