methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate

C12H21NO3 — CID 121000850

IUPACmethyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate
SMILESC=C(C)CN(C(=O)CC(=O)OC)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)8-13(12(3,4)5)10(14)7-11(15)16-6/h1,7-8H2,2-6H3
InChIKeyWZLIWITYPVZYPC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds4

About methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate

methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate (PubChem CID 121000850) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate
PubChem CID121000850
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate
SMILESC=C(C)CN(C(=O)CC(=O)OC)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)8-13(12(3,4)5)10(14)7-11(15)16-6/h1,7-8H2,2-6H3
InChIKeyWZLIWITYPVZYPC-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate (CID 121000850) is methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate is C=C(C)CN(C(=O)CC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate?
The InChIKey is WZLIWITYPVZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)8-13(12(3,4)5)10(14)7-11(15)16-6/h1,7-8H2,2-6H3.
What are the key properties of methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate?
methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(2-methylprop-2-enyl)amino]-3-oxopropanoate is sourced from PubChem (CID 121000850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).