methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate

C12H23NO2 — CID 77074021

IUPACmethyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(11(14)15-6)7-8-13(5)9-12(2,3)4/h7H,8-9H2,1-6H3
InChIKeyCPDLIPSOPLRTMK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds4

About methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate

methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate (PubChem CID 77074021) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate
PubChem CID77074021
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(11(14)15-6)7-8-13(5)9-12(2,3)4/h7H,8-9H2,1-6H3
InChIKeyCPDLIPSOPLRTMK-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
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 methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate (CID 77074021) is methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)CC(C)(C)C.
What is the InChIKey of methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate?
The InChIKey is CPDLIPSOPLRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(11(14)15-6)7-8-13(5)9-12(2,3)4/h7H,8-9H2,1-6H3.
What are the key properties of methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate?
methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-dimethylpropyl(methyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 77074021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).