ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C13H23NO4 — CID 89389928

IUPACethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCN(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-8-9-14(10-11(15)17-7-2)12(16)18-13(3,4)5/h6H,1,7-10H2,2-5H3
InChIKeyIIGSSKGWEBNWFO-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 89389928) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID89389928
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCN(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-8-9-14(10-11(15)17-7-2)12(16)18-13(3,4)5/h6H,1,7-10H2,2-5H3
InChIKeyIIGSSKGWEBNWFO-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 89389928) is ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=CCCN(CC(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is IIGSSKGWEBNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-8-9-14(10-11(15)17-7-2)12(16)18-13(3,4)5/h6H,1,7-10H2,2-5H3.
What are the key properties of ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 257.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 89389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).