2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate

C12H21NO3 — CID 58803621

IUPAC2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)N(C)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO3/c1-6-10(14)13(5)8-9-16-11(15)12(3,4)7-2/h6H,1,7-9H2,2-5H3
InChIKeyLRHBDEGILKSUHL-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.61
Rot. Bonds6

About 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate

2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate (PubChem CID 58803621) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate
PubChem CID58803621
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)N(C)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO3/c1-6-10(14)13(5)8-9-16-11(15)12(3,4)7-2/h6H,1,7-9H2,2-5H3
InChIKeyLRHBDEGILKSUHL-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate (CID 58803621) is 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate is C=CC(=O)N(C)CCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is LRHBDEGILKSUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-10(14)13(5)8-9-16-11(15)12(3,4)7-2/h6H,1,7-9H2,2-5H3.
What are the key properties of 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate?
2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(prop-2-enoyl)amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58803621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).