ethyl 5-amino-2-methylpent-2-enoate

C8H15NO2 — CID 72965126

IUPACethyl 5-amino-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=CCCN
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6,9H2,1-2H3
InChIKeyRVMLBHWRQCZSBI-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.84
Rot. Bonds4

About ethyl 5-amino-2-methylpent-2-enoate

ethyl 5-amino-2-methylpent-2-enoate (PubChem CID 72965126) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 5-amino-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 5-amino-2-methylpent-2-enoate
PubChem CID72965126
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 5-amino-2-methylpent-2-enoate
SMILESCCOC(=O)C(C)=CCCN
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6,9H2,1-2H3
InChIKeyRVMLBHWRQCZSBI-UHFFFAOYSA-N
XLogP0.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-methylpent-2-enoate?
The IUPAC name of ethyl 5-amino-2-methylpent-2-enoate (CID 72965126) is ethyl 5-amino-2-methylpent-2-enoate.
What is the SMILES notation for ethyl 5-amino-2-methylpent-2-enoate?
The canonical SMILES for ethyl 5-amino-2-methylpent-2-enoate is CCOC(=O)C(C)=CCCN.
What is the InChIKey of ethyl 5-amino-2-methylpent-2-enoate?
The InChIKey is RVMLBHWRQCZSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6,9H2,1-2H3.
What are the key properties of ethyl 5-amino-2-methylpent-2-enoate?
ethyl 5-amino-2-methylpent-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-methylpent-2-enoate is sourced from PubChem (CID 72965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).