2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate

C11H21NO2 — CID 57056842

IUPAC2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)9(12-6)10(13)14-7-11(3,4)5/h8H,7H2,1-6H3/b12-9+
InChIKeyPYHHYAIMNMIYAE-FMIVXFBMSA-N
MW199.29 g/mol
LogP2.30
Rot. Bonds3

About 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate

2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate (PubChem CID 57056842) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate
PubChem CID57056842
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)9(12-6)10(13)14-7-11(3,4)5/h8H,7H2,1-6H3/b12-9+
InChIKeyPYHHYAIMNMIYAE-FMIVXFBMSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-isopropyl-5-oxazolone
CID 129812755
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Ethyl 2-methyliminobutanoate
CID 18322595
Propyl 3-methyliminobutanoate
CID 53738329
Butyl 3-methyliminobutanoate
CID 53928169
Propyl 3-ethyliminobutanoate
CID 54218026
Ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
CID 54328700
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Ethyl 2-methyl-3-methyliminopentanoate
CID 56980856
3,3-dimethyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 86227487
4-(2-Methylpropylimino)oxolan-2-one
CID 91144067
Ethyl 4-ethylimino-2-methylpentanoate
CID 91303916

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate?
The IUPAC name of 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate (CID 57056842) is 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate is C/N=C(/C(=O)OCC(C)(C)C)C(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate?
The InChIKey is PYHHYAIMNMIYAE-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)9(12-6)10(13)14-7-11(3,4)5/h8H,7H2,1-6H3/b12-9+.
What are the key properties of 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate?
2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate has a molecular weight of 199.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-methyl-2-methyliminobutanoate is sourced from PubChem (CID 57056842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).