ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate

C9H17NO2 — CID 141256039

IUPACethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)(C)NC
InChIInChI=1S/C9H17NO2/c1-6-12-8(11)7(2)9(3,4)10-5/h10H,2,6H2,1,3-5H3
InChIKeyQOYMXGLGWCTGTB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.10
Rot. Bonds4

About ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate

ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate (PubChem CID 141256039) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
PubChem CID141256039
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)(C)NC
InChIInChI=1S/C9H17NO2/c1-6-12-8(11)7(2)9(3,4)10-5/h10H,2,6H2,1,3-5H3
InChIKeyQOYMXGLGWCTGTB-UHFFFAOYSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.10
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-3-(methylamino)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate (CID 141256039) is ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)(C)NC.
What is the InChIKey of ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate?
The InChIKey is QOYMXGLGWCTGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-12-8(11)7(2)9(3,4)10-5/h10H,2,6H2,1,3-5H3.
What are the key properties of ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate?
ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate is sourced from PubChem (CID 141256039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).