1-aminoethyl (E)-2-methylbut-2-enoate

C7H13NO2 — CID 18332238

IUPAC1-aminoethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)N
InChIInChI=1S/C7H13NO2/c1-4-5(2)7(9)10-6(3)8/h4,6H,8H2,1-3H3/b5-4+
InChIKeyHPCFSEVQRYKVNO-SNAWJCMRSA-N
MW143.19 g/mol
LogP0.80
Rot. Bonds2

About 1-aminoethyl (E)-2-methylbut-2-enoate

1-aminoethyl (E)-2-methylbut-2-enoate (PubChem CID 18332238) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-aminoethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name1-aminoethyl (E)-2-methylbut-2-enoate
PubChem CID18332238
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-aminoethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)N
InChIInChI=1S/C7H13NO2/c1-4-5(2)7(9)10-6(3)8/h4,6H,8H2,1-3H3/b5-4+
InChIKeyHPCFSEVQRYKVNO-SNAWJCMRSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (E)-2-methylbut-2-enoate?
The IUPAC name of 1-aminoethyl (E)-2-methylbut-2-enoate (CID 18332238) is 1-aminoethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 1-aminoethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 1-aminoethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl (E)-2-methylbut-2-enoate?
The InChIKey is HPCFSEVQRYKVNO-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-5(2)7(9)10-6(3)8/h4,6H,8H2,1-3H3/b5-4+.
What are the key properties of 1-aminoethyl (E)-2-methylbut-2-enoate?
1-aminoethyl (E)-2-methylbut-2-enoate has a molecular weight of 143.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 18332238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).