methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate

C11H17NO3 — CID 58350320

IUPACmethyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(CC=C)C(=O)CCC(=O)OC
InChIInChI=1S/C11H17NO3/c1-4-8-12(9-5-2)10(13)6-7-11(14)15-3/h4-5H,1-2,6-9H2,3H3
InChIKeyFRRJAGZCUCTCKX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.14
Rot. Bonds7

About methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate

methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate (PubChem CID 58350320) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
PubChem CID58350320
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
SMILESC=CCN(CC=C)C(=O)CCC(=O)OC
InChIInChI=1S/C11H17NO3/c1-4-8-12(9-5-2)10(13)6-7-11(14)15-3/h4-5H,1-2,6-9H2,3H3
InChIKeyFRRJAGZCUCTCKX-UHFFFAOYSA-N
XLogP1.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate (CID 58350320) is methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate is C=CCN(CC=C)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
The InChIKey is FRRJAGZCUCTCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-8-12(9-5-2)10(13)6-7-11(14)15-3/h4-5H,1-2,6-9H2,3H3.
What are the key properties of methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate?
methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate has a molecular weight of 211.26 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate is sourced from PubChem (CID 58350320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).