methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate

C17H21NO5 — CID 10853068

IUPACmethyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C/C=C\COC(C)=O)Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-14(19)23-11-7-6-10-18(16(20)12-17(21)22-2)13-15-8-4-3-5-9-15/h3-9H,10-13H2,1-2H3/b7-6-
InChIKeyZZSSPLXTWGSPPG-SREVYHEPSA-N
MW319.36 g/mol
LogP1.70
Rot. Bonds8

About methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate

methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate (PubChem CID 10853068) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate
PubChem CID10853068
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C/C=C\COC(C)=O)Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-14(19)23-11-7-6-10-18(16(20)12-17(21)22-2)13-15-8-4-3-5-9-15/h3-9H,10-13H2,1-2H3/b7-6-
InChIKeyZZSSPLXTWGSPPG-SREVYHEPSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
1-benzyl-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 11481653
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
1-Methyl-2-oxo-5,6-diphenyl-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 10860149
methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
Ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate
CID 93901
ethyl 6-methyl-2-oxo-5-[[(1S)-1-phenylethyl]carbamoyl]-1H-pyridine-3-carboxylate
CID 685943
N-benzyl-3-(2-methoxyethoxy)-N-methylpropanamide
CID 47984379

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate (CID 10853068) is methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate is COC(=O)CC(=O)N(C/C=C\COC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate?
The InChIKey is ZZSSPLXTWGSPPG-SREVYHEPSA-N. The full InChI is InChI=1S/C17H21NO5/c1-14(19)23-11-7-6-10-18(16(20)12-17(21)22-2)13-15-8-4-3-5-9-15/h3-9H,10-13H2,1-2H3/b7-6-.
What are the key properties of methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate?
methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate has a molecular weight of 319.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-4-acetyloxybut-2-enyl]-benzylamino]-3-oxopropanoate is sourced from PubChem (CID 10853068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).