methyl (E)-3-(butylamino)but-2-enoate

C9H17NO2 — CID 22234708

IUPACmethyl (E)-3-(butylamino)but-2-enoate
SMILESCCCCN/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h7,10H,4-6H2,1-3H3/b8-7+
InChIKeyQONKHXPWWCSDJB-BQYQJAHWSA-N
MW171.24 g/mol
LogP1.45
Rot. Bonds5

About methyl (E)-3-(butylamino)but-2-enoate

methyl (E)-3-(butylamino)but-2-enoate (PubChem CID 22234708) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (E)-3-(butylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(butylamino)but-2-enoate
PubChem CID22234708
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (E)-3-(butylamino)but-2-enoate
SMILESCCCCN/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h7,10H,4-6H2,1-3H3/b8-7+
InChIKeyQONKHXPWWCSDJB-BQYQJAHWSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(butylamino)but-2-enoate?
The IUPAC name of methyl (E)-3-(butylamino)but-2-enoate (CID 22234708) is methyl (E)-3-(butylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(butylamino)but-2-enoate?
The canonical SMILES for methyl (E)-3-(butylamino)but-2-enoate is CCCCN/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(butylamino)but-2-enoate?
The InChIKey is QONKHXPWWCSDJB-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h7,10H,4-6H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-3-(butylamino)but-2-enoate?
methyl (E)-3-(butylamino)but-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(butylamino)but-2-enoate is sourced from PubChem (CID 22234708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).