methyl 2-[benzyl(but-2-enoyl)amino]acetate

C14H17NO3 — CID 78919796

IUPACmethyl 2-[benzyl(but-2-enoyl)amino]acetate
SMILESCC=CC(=O)N(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-7-13(16)15(11-14(17)18-2)10-12-8-5-4-6-9-12/h3-9H,10-11H2,1-2H3
InChIKeyNXMZSYSFVRRXCH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-[benzyl(but-2-enoyl)amino]acetate

methyl 2-[benzyl(but-2-enoyl)amino]acetate (PubChem CID 78919796) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-[benzyl(but-2-enoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl(but-2-enoyl)amino]acetate
PubChem CID78919796
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-[benzyl(but-2-enoyl)amino]acetate
SMILESCC=CC(=O)N(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-7-13(16)15(11-14(17)18-2)10-12-8-5-4-6-9-12/h3-9H,10-11H2,1-2H3
InChIKeyNXMZSYSFVRRXCH-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzylbut-2-enamide
CID 71340814
methyl 2-[benzyl(prop-1-enyl)amino]acetate
CID 141322891
methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
CID 55993230
N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
methyl 2-[(2-amino-2-ethylbutanoyl)-benzylamino]acetate
CID 79812574
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
(111C)methyl N,N-dibenzylcarbamate
CID 10106358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(but-2-enoyl)amino]acetate?
The IUPAC name of methyl 2-[benzyl(but-2-enoyl)amino]acetate (CID 78919796) is methyl 2-[benzyl(but-2-enoyl)amino]acetate.
What is the SMILES notation for methyl 2-[benzyl(but-2-enoyl)amino]acetate?
The canonical SMILES for methyl 2-[benzyl(but-2-enoyl)amino]acetate is CC=CC(=O)N(CC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(but-2-enoyl)amino]acetate?
The InChIKey is NXMZSYSFVRRXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-7-13(16)15(11-14(17)18-2)10-12-8-5-4-6-9-12/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[benzyl(but-2-enoyl)amino]acetate?
methyl 2-[benzyl(but-2-enoyl)amino]acetate has a molecular weight of 247.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(but-2-enoyl)amino]acetate is sourced from PubChem (CID 78919796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).