ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate

C15H19NO3 — CID 15198260

IUPACethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C15H19NO3/c1-3-10-16(12-13-8-6-5-7-9-13)14(17)11-15(18)19-4-2/h3,5-9H,1,4,10-12H2,2H3
InChIKeyFGTWCMCYVFDXEW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.15
Rot. Bonds7

About ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate

ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate (PubChem CID 15198260) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
PubChem CID15198260
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C15H19NO3/c1-3-10-16(12-13-8-6-5-7-9-13)14(17)11-15(18)19-4-2/h3,5-9H,1,4,10-12H2,2H3
InChIKeyFGTWCMCYVFDXEW-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
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CID 4278282
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219271
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
N-Benzyl-N,2,2-trimethylpropanamide
CID 12606821
Ammonium, benzyltriethyl-, acetate
CID 52126
3-(Benzyl(tert-butoxycarbonyl)amino)propanoic acid
CID 2760953
2-(Benzylmethylamino)ethyl acetoacetate
CID 11776829
N-benzyl-2-ethoxy-N-ethylacetamide
CID 2162886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate (CID 15198260) is ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate is C=CCN(Cc1ccccc1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate?
The InChIKey is FGTWCMCYVFDXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10-16(12-13-8-6-5-7-9-13)14(17)11-15(18)19-4-2/h3,5-9H,1,4,10-12H2,2H3.
What are the key properties of ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate?
ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate has a molecular weight of 261.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(prop-2-enyl)amino]-3-oxopropanoate is sourced from PubChem (CID 15198260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).