ethyl 3-methyl-2-(prop-2-enoylamino)butanoate

C10H17NO3 — CID 139498819

IUPACethyl 3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-8(12)11-9(7(3)4)10(13)14-6-2/h5,7,9H,1,6H2,2-4H3,(H,11,12)
InChIKeyHSELISXDTNHCNG-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds5

About ethyl 3-methyl-2-(prop-2-enoylamino)butanoate

ethyl 3-methyl-2-(prop-2-enoylamino)butanoate (PubChem CID 139498819) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(prop-2-enoylamino)butanoate
PubChem CID139498819
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl 3-methyl-2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-8(12)11-9(7(3)4)10(13)14-6-2/h5,7,9H,1,6H2,2-4H3,(H,11,12)
InChIKeyHSELISXDTNHCNG-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(prop-2-enoylamino)butanoate (CID 139498819) is ethyl 3-methyl-2-(prop-2-enoylamino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(prop-2-enoylamino)butanoate is C=CC(=O)NC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?
The InChIKey is HSELISXDTNHCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(12)11-9(7(3)4)10(13)14-6-2/h5,7,9H,1,6H2,2-4H3,(H,11,12).
What are the key properties of ethyl 3-methyl-2-(prop-2-enoylamino)butanoate?
ethyl 3-methyl-2-(prop-2-enoylamino)butanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 139498819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).