methyl 4-amino-2-ethyl-3-methylbut-2-enoate

C8H15NO2 — CID 174518319

IUPACmethyl 4-amino-2-ethyl-3-methylbut-2-enoate
SMILESCCC(C(=O)OC)=C(C)CN
InChIInChI=1S/C8H15NO2/c1-4-7(6(2)5-9)8(10)11-3/h4-5,9H2,1-3H3
InChIKeyVTBIIKBMMYBCAL-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.84
Rot. Bonds3

About methyl 4-amino-2-ethyl-3-methylbut-2-enoate

methyl 4-amino-2-ethyl-3-methylbut-2-enoate (PubChem CID 174518319) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 4-amino-2-ethyl-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-2-ethyl-3-methylbut-2-enoate
PubChem CID174518319
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 4-amino-2-ethyl-3-methylbut-2-enoate
SMILESCCC(C(=O)OC)=C(C)CN
InChIInChI=1S/C8H15NO2/c1-4-7(6(2)5-9)8(10)11-3/h4-5,9H2,1-3H3
InChIKeyVTBIIKBMMYBCAL-UHFFFAOYSA-N
XLogP0.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.84
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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Related Compounds

methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
methyl 3-amino-2-ethylhex-2-enoate
CID 174974827
methyl (Z)-2-ethyl-3-(methylamino)pent-2-enoate
CID 146602633
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
CID 88960808
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-ethyl-3-methylbut-2-enoate?
The IUPAC name of methyl 4-amino-2-ethyl-3-methylbut-2-enoate (CID 174518319) is methyl 4-amino-2-ethyl-3-methylbut-2-enoate.
What is the SMILES notation for methyl 4-amino-2-ethyl-3-methylbut-2-enoate?
The canonical SMILES for methyl 4-amino-2-ethyl-3-methylbut-2-enoate is CCC(C(=O)OC)=C(C)CN.
What is the InChIKey of methyl 4-amino-2-ethyl-3-methylbut-2-enoate?
The InChIKey is VTBIIKBMMYBCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(6(2)5-9)8(10)11-3/h4-5,9H2,1-3H3.
What are the key properties of methyl 4-amino-2-ethyl-3-methylbut-2-enoate?
methyl 4-amino-2-ethyl-3-methylbut-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-ethyl-3-methylbut-2-enoate is sourced from PubChem (CID 174518319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).