methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate

C9H14N2O2 — CID 13438831

IUPACmethyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate
SMILESC=CCN/C(=C\C(=O)OC)N1CC1
InChIInChI=1S/C9H14N2O2/c1-3-4-10-8(11-5-6-11)7-9(12)13-2/h3,7,10H,1,4-6H2,2H3/b8-7+
InChIKeyZDOUNEBJICNMMP-BQYQJAHWSA-N
MW182.22 g/mol
LogP0.09
Rot. Bonds5

About methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate

methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate (PubChem CID 13438831) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate
PubChem CID13438831
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate
SMILESC=CCN/C(=C\C(=O)OC)N1CC1
InChIInChI=1S/C9H14N2O2/c1-3-4-10-8(11-5-6-11)7-9(12)13-2/h3,7,10H,1,4-6H2,2H3/b8-7+
InChIKeyZDOUNEBJICNMMP-BQYQJAHWSA-N
XLogP0.09
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate (CID 13438831) is methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate is C=CCN/C(=C\C(=O)OC)N1CC1.
What is the InChIKey of methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate?
The InChIKey is ZDOUNEBJICNMMP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-10-8(11-5-6-11)7-9(12)13-2/h3,7,10H,1,4-6H2,2H3/b8-7+.
What are the key properties of methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate?
methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate has a molecular weight of 182.22 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(aziridin-1-yl)-3-(prop-2-enylamino)prop-2-enoate is sourced from PubChem (CID 13438831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).