propan-2-yl 2-imino-3-methylbutanoate

C8H15NO2 — CID 90949713

IUPACpropan-2-yl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C8H15NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-6,9H,1-4H3/b9-7+
InChIKeyIVJQXWVUXUUQIT-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.61
Rot. Bonds3

About propan-2-yl 2-imino-3-methylbutanoate

propan-2-yl 2-imino-3-methylbutanoate (PubChem CID 90949713) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is propan-2-yl 2-imino-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-imino-3-methylbutanoate
PubChem CID90949713
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namepropan-2-yl 2-imino-3-methylbutanoate
SMILES[H]/N=C(/C(=O)OC(C)C)C(C)C
InChIInChI=1S/C8H15NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-6,9H,1-4H3/b9-7+
InChIKeyIVJQXWVUXUUQIT-VQHVLOKHSA-N
XLogP1.61
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-imino-3-methylbutanoyl chloride
CID 142079723
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-imino-3-methylbutanoate
CID 163687939
2,4-dimethylpent-1-en-3-imine
CID 91148130
(Z)-4-methyl-2-propan-2-yl-3-propan-2-yloxycarbonylpent-2-enoic acid
CID 174639148
propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
CID 88632004
2,4-dimethylpent-1-en-3-imine;ethane
CID 156721750
3-amino-2-iminobutanamide
CID 123991333
propan-2-yl 2-methylprop-2-enoate
CID 146421311
propan-2-yl 2-diazenylacetate
CID 130320226
propan-2-yl 2-(difluoromethyl)-2-ethylbutanoate
CID 118087278
3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
CID 56992153
propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-imino-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-imino-3-methylbutanoate (CID 90949713) is propan-2-yl 2-imino-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-imino-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-imino-3-methylbutanoate is [H]/N=C(/C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-imino-3-methylbutanoate?
The InChIKey is IVJQXWVUXUUQIT-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5(2)7(9)8(10)11-6(3)4/h5-6,9H,1-4H3/b9-7+.
What are the key properties of propan-2-yl 2-imino-3-methylbutanoate?
propan-2-yl 2-imino-3-methylbutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-imino-3-methylbutanoate is sourced from PubChem (CID 90949713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).