propan-2-yl 3-methyl-2-methyliminobutanoate

C9H17NO2 — CID 123174575

IUPACpropan-2-yl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10-5)9(11)12-7(3)4/h6-7H,1-5H3/b10-8+
InChIKeyQHBWJABUUJRLMI-CSKARUKUSA-N
MW171.24 g/mol
LogP1.66
Rot. Bonds3

About propan-2-yl 3-methyl-2-methyliminobutanoate

propan-2-yl 3-methyl-2-methyliminobutanoate (PubChem CID 123174575) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-methyliminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-methyliminobutanoate
PubChem CID123174575
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropan-2-yl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10-5)9(11)12-7(3)4/h6-7H,1-5H3/b10-8+
InChIKeyQHBWJABUUJRLMI-CSKARUKUSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-methyl-2-methyliminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diisopropyl-iminoacetic acid
CID 90949713
2-Methyl-4-isopropyl-5-oxazolone
CID 129812755
Carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253402
Propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253403
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Dipropan-2-yl 2-methyliminobutanedioate
CID 53859199
Butyl 3-methyliminobutanoate
CID 53928169
Propan-2-yl 3-butyliminobutanoate
CID 54151810
Propan-2-yl 3-methyliminobutanoate
CID 54501885
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Ethyl 2-methyl-3-methyliminopentanoate
CID 56980856
2,2-Dimethylpropyl 3-methyl-2-methyliminobutanoate
CID 57056842

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-methyliminobutanoate?
The IUPAC name of propan-2-yl 3-methyl-2-methyliminobutanoate (CID 123174575) is propan-2-yl 3-methyl-2-methyliminobutanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-methyliminobutanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-methyliminobutanoate is C/N=C(/C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-methyliminobutanoate?
The InChIKey is QHBWJABUUJRLMI-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)8(10-5)9(11)12-7(3)4/h6-7H,1-5H3/b10-8+.
What are the key properties of propan-2-yl 3-methyl-2-methyliminobutanoate?
propan-2-yl 3-methyl-2-methyliminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-methyliminobutanoate is sourced from PubChem (CID 123174575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).