butyl 2-butoxy-2-(prop-2-enoylamino)acetate

C13H23NO4 — CID 57312822

IUPACbutyl 2-butoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCCCC)C(=O)OCCCC
InChIInChI=1S/C13H23NO4/c1-4-7-9-17-12(14-11(15)6-3)13(16)18-10-8-5-2/h6,12H,3-5,7-10H2,1-2H3,(H,14,15)
InChIKeyXMUHBEXIJQLEDM-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.77
Rot. Bonds10

About butyl 2-butoxy-2-(prop-2-enoylamino)acetate

butyl 2-butoxy-2-(prop-2-enoylamino)acetate (PubChem CID 57312822) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is butyl 2-butoxy-2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Namebutyl 2-butoxy-2-(prop-2-enoylamino)acetate
PubChem CID57312822
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namebutyl 2-butoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCCCC)C(=O)OCCCC
InChIInChI=1S/C13H23NO4/c1-4-7-9-17-12(14-11(15)6-3)13(16)18-10-8-5-2/h6,12H,3-5,7-10H2,1-2H3,(H,14,15)
InChIKeyXMUHBEXIJQLEDM-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-2-(prop-2-enoylamino)acetate?
The IUPAC name of butyl 2-butoxy-2-(prop-2-enoylamino)acetate (CID 57312822) is butyl 2-butoxy-2-(prop-2-enoylamino)acetate.
What is the SMILES notation for butyl 2-butoxy-2-(prop-2-enoylamino)acetate?
The canonical SMILES for butyl 2-butoxy-2-(prop-2-enoylamino)acetate is C=CC(=O)NC(OCCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-butoxy-2-(prop-2-enoylamino)acetate?
The InChIKey is XMUHBEXIJQLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-7-9-17-12(14-11(15)6-3)13(16)18-10-8-5-2/h6,12H,3-5,7-10H2,1-2H3,(H,14,15).
What are the key properties of butyl 2-butoxy-2-(prop-2-enoylamino)acetate?
butyl 2-butoxy-2-(prop-2-enoylamino)acetate has a molecular weight of 257.33 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butoxy-2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 57312822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).