methyl (Z)-3-(prop-2-enylamino)but-2-enoate

C8H13NO2 — CID 14025142

IUPACmethyl (Z)-3-(prop-2-enylamino)but-2-enoate
SMILESC=CCN/C(C)=C\C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,6,9H,1,5H2,2-3H3/b7-6-
InChIKeyPYIZFLQDEKOFGR-SREVYHEPSA-N
MW155.20 g/mol
LogP0.84
Rot. Bonds4

About methyl (Z)-3-(prop-2-enylamino)but-2-enoate

methyl (Z)-3-(prop-2-enylamino)but-2-enoate (PubChem CID 14025142) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (Z)-3-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(prop-2-enylamino)but-2-enoate
PubChem CID14025142
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (Z)-3-(prop-2-enylamino)but-2-enoate
SMILESC=CCN/C(C)=C\C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,6,9H,1,5H2,2-3H3/b7-6-
InChIKeyPYIZFLQDEKOFGR-SREVYHEPSA-N
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (Z)-3-(prop-2-enylamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(prop-2-enylamino)but-2-enoate (CID 14025142) is methyl (Z)-3-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(prop-2-enylamino)but-2-enoate is C=CCN/C(C)=C\C(=O)OC.
What is the InChIKey of methyl (Z)-3-(prop-2-enylamino)but-2-enoate?
The InChIKey is PYIZFLQDEKOFGR-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-9-7(2)6-8(10)11-3/h4,6,9H,1,5H2,2-3H3/b7-6-.
What are the key properties of methyl (Z)-3-(prop-2-enylamino)but-2-enoate?
methyl (Z)-3-(prop-2-enylamino)but-2-enoate has a molecular weight of 155.20 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 methyl (Z)-3-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 14025142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).