methyl 4-amino-2,3-dimethylbut-2-enoate

C7H13NO2 — CID 57157211

IUPACmethyl 4-amino-2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)CN
InChIInChI=1S/C7H13NO2/c1-5(4-8)6(2)7(9)10-3/h4,8H2,1-3H3
InChIKeyUOFUOJFDHPGVRQ-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.45
Rot. Bonds2

About methyl 4-amino-2,3-dimethylbut-2-enoate

methyl 4-amino-2,3-dimethylbut-2-enoate (PubChem CID 57157211) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl 4-amino-2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-2,3-dimethylbut-2-enoate
PubChem CID57157211
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl 4-amino-2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)CN
InChIInChI=1S/C7H13NO2/c1-5(4-8)6(2)7(9)10-3/h4,8H2,1-3H3
InChIKeyUOFUOJFDHPGVRQ-UHFFFAOYSA-N
XLogP0.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.45
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 methyl 4-amino-2,3-dimethylbut-2-enoate?
The IUPAC name of methyl 4-amino-2,3-dimethylbut-2-enoate (CID 57157211) is methyl 4-amino-2,3-dimethylbut-2-enoate.
What is the SMILES notation for methyl 4-amino-2,3-dimethylbut-2-enoate?
The canonical SMILES for methyl 4-amino-2,3-dimethylbut-2-enoate is COC(=O)C(C)=C(C)CN.
What is the InChIKey of methyl 4-amino-2,3-dimethylbut-2-enoate?
The InChIKey is UOFUOJFDHPGVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(4-8)6(2)7(9)10-3/h4,8H2,1-3H3.
What are the key properties of methyl 4-amino-2,3-dimethylbut-2-enoate?
methyl 4-amino-2,3-dimethylbut-2-enoate has a molecular weight of 143.19 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,3-dimethylbut-2-enoate is sourced from PubChem (CID 57157211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).