methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate

C12H21NO2 — CID 15656243

IUPACmethyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h6-7,10-11H,1-2,8-9H2,3-5H3
InChIKeyXEXDOBIWXFKHJW-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds7

About methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate

methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate (PubChem CID 15656243) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
PubChem CID15656243
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
SMILESC=CCN(CC=C)C(C(=O)OC)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h6-7,10-11H,1-2,8-9H2,3-5H3
InChIKeyXEXDOBIWXFKHJW-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.86
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 2-[bis(prop-2-enyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate (CID 15656243) is methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate is C=CCN(CC=C)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate?
The InChIKey is XEXDOBIWXFKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-8-13(9-7-2)11(10(3)4)12(14)15-5/h6-7,10-11H,1-2,8-9H2,3-5H3.
What are the key properties of methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate?
methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate has a molecular weight of 211.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate is sourced from PubChem (CID 15656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).