2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate

C13H23NO4 — CID 18679107

IUPAC2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCCC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-14(13(16)17-6-2)9-10-18-12(15)11(3)4/h3,5-10H2,1-2,4H3
InChIKeyGWLNTXWTVWSGEV-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds8

About 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate

2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 18679107) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
PubChem CID18679107
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCCC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-14(13(16)17-6-2)9-10-18-12(15)11(3)4/h3,5-10H2,1-2,4H3
InChIKeyGWLNTXWTVWSGEV-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.36
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 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate (CID 18679107) is 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCCC)C(=O)OCC.
What is the InChIKey of 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is GWLNTXWTVWSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-7-8-14(13(16)17-6-2)9-10-18-12(15)11(3)4/h3,5-10H2,1-2,4H3.
What are the key properties of 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate?
2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethoxycarbonyl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18679107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).