methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate

C14H17NO4 — CID 135024276

IUPACmethyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-11(13(16)18-2)9-15(14(17)19-3)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9+
InChIKeyUGMVCGFYESFCMY-PKNBQFBNSA-N
MW263.29 g/mol
LogP2.33
Rot. Bonds4

About methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate

methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate (PubChem CID 135024276) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate
PubChem CID135024276
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/N(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-11(13(16)18-2)9-15(14(17)19-3)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9+
InChIKeyUGMVCGFYESFCMY-PKNBQFBNSA-N
XLogP2.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate (CID 135024276) is methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate is COC(=O)/C(C)=C/N(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate?
The InChIKey is UGMVCGFYESFCMY-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO4/c1-11(13(16)18-2)9-15(14(17)19-3)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9+.
What are the key properties of methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate?
methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[benzyl(methoxycarbonyl)amino]-2-methylprop-2-enoate is sourced from PubChem (CID 135024276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).