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

C11H19NO4 — CID 57016088

IUPACbutyl 2-ethoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCC)C(=O)OCCCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-16-11(14)10(15-6-3)12-9(13)5-2/h5,10H,2,4,6-8H2,1,3H3,(H,12,13)
InChIKeyOAAGMVHOHRYEOQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.99
Rot. Bonds8

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

butyl 2-ethoxy-2-(prop-2-enoylamino)acetate (PubChem CID 57016088) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl 2-ethoxy-2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Namebutyl 2-ethoxy-2-(prop-2-enoylamino)acetate
PubChem CID57016088
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namebutyl 2-ethoxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(OCC)C(=O)OCCCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-16-11(14)10(15-6-3)12-9(13)5-2/h5,10H,2,4,6-8H2,1,3H3,(H,12,13)
InChIKeyOAAGMVHOHRYEOQ-UHFFFAOYSA-N
XLogP0.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.99
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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Related Compounds

N-[ethoxy(hydroxy)methyl]prop-2-enamide
CID 54426891
N-tridecan-5-ylprop-2-enamide
CID 141277245
butyl 2-oxo-2-(2-prop-2-enoylhydrazinyl)acetate
CID 23310975
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
ethyl 2-hydroxy-2-(prop-2-enoylamino)acetate;methoxymethane
CID 18997976
N-pentoxyprop-2-enamide
CID 174822996
N-tetradecan-3-ylprop-2-enamide
CID 54185556
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
CID 165353919
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate
CID 87547588
butyl carbamate;prop-2-enamide
CID 174431220

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The IUPAC name of butyl 2-ethoxy-2-(prop-2-enoylamino)acetate (CID 57016088) is butyl 2-ethoxy-2-(prop-2-enoylamino)acetate.
What is the SMILES notation for butyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The canonical SMILES for butyl 2-ethoxy-2-(prop-2-enoylamino)acetate is C=CC(=O)NC(OCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
The InChIKey is OAAGMVHOHRYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-7-8-16-11(14)10(15-6-3)12-9(13)5-2/h5,10H,2,4,6-8H2,1,3H3,(H,12,13).
What are the key properties of butyl 2-ethoxy-2-(prop-2-enoylamino)acetate?
butyl 2-ethoxy-2-(prop-2-enoylamino)acetate has a molecular weight of 229.28 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethoxy-2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 57016088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).