[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate

C11H19NO4 — CID 174527388

IUPAC[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate
SMILESC=CC(=O)NCC(C)COC(=O)CCOC
InChIInChI=1S/C11H19NO4/c1-4-10(13)12-7-9(2)8-16-11(14)5-6-15-3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyGZJGBUYPYZOMBR-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.50
Rot. Bonds8

About [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate

[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate (PubChem CID 174527388) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate.

Molecular Properties

Compound Name[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate
PubChem CID174527388
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate
SMILESC=CC(=O)NCC(C)COC(=O)CCOC
InChIInChI=1S/C11H19NO4/c1-4-10(13)12-7-9(2)8-16-11(14)5-6-15-3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyGZJGBUYPYZOMBR-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
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-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate?
The IUPAC name of [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate (CID 174527388) is [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate.
What is the SMILES notation for [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate?
The canonical SMILES for [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate is C=CC(=O)NCC(C)COC(=O)CCOC.
What is the InChIKey of [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate?
The InChIKey is GZJGBUYPYZOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-10(13)12-7-9(2)8-16-11(14)5-6-15-3/h4,9H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate?
[2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate has a molecular weight of 229.28 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(prop-2-enoylamino)propyl] 3-methoxypropanoate is sourced from PubChem (CID 174527388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).