2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate

C12H21NO3 — CID 58803609

IUPAC2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO3/c1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3/h2,6-8H2,1,3-5H3,(H,13,14)
InChIKeyODOJMEDCWOCGGH-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate

2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 58803609) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate
PubChem CID58803609
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO3/c1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3/h2,6-8H2,1,3-5H3,(H,13,14)
InChIKeyODOJMEDCWOCGGH-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate (CID 58803609) is 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate is C=C(C)C(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is ODOJMEDCWOCGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3/h2,6-8H2,1,3-5H3,(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate?
2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58803609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).