ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate

C11H21NO3 — CID 116502079

IUPACethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCNC(C(=O)OCC)C(C)COC
InChIInChI=1S/C11H21NO3/c1-5-7-12-10(9(3)8-14-4)11(13)15-6-2/h5,9-10,12H,1,6-8H2,2-4H3
InChIKeyQZMJPNKQUWDTEK-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.98
Rot. Bonds8

About ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate

ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate (PubChem CID 116502079) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
PubChem CID116502079
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCNC(C(=O)OCC)C(C)COC
InChIInChI=1S/C11H21NO3/c1-5-7-12-10(9(3)8-14-4)11(13)15-6-2/h5,9-10,12H,1,6-8H2,2-4H3
InChIKeyQZMJPNKQUWDTEK-UHFFFAOYSA-N
XLogP0.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The IUPAC name of ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate (CID 116502079) is ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate.
What is the SMILES notation for ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The canonical SMILES for ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate is C=CCNC(C(=O)OCC)C(C)COC.
What is the InChIKey of ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The InChIKey is QZMJPNKQUWDTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-7-12-10(9(3)8-14-4)11(13)15-6-2/h5,9-10,12H,1,6-8H2,2-4H3.
What are the key properties of ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate has a molecular weight of 215.29 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate is sourced from PubChem (CID 116502079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).