2-methylpropyl 3-iminobutanoate

C8H15NO2 — CID 54085869

IUPAC2-methylpropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)5-11-8(10)4-7(3)9/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyMQKIJFIFXMIXKG-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds4

About 2-methylpropyl 3-iminobutanoate

2-methylpropyl 3-iminobutanoate (PubChem CID 54085869) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-methylpropyl 3-iminobutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-iminobutanoate
PubChem CID54085869
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-methylpropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)5-11-8(10)4-7(3)9/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyMQKIJFIFXMIXKG-VQHVLOKHSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
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

Ethyl 3-iminobutanoate
CID 319843
Methyl 3-iminobutanoate
CID 7058038
Propan-2-yl 3-iminobutanoate
CID 21426780
Diisopropyl-iminoacetic acid
CID 90949713
Ethyl 4-ethoxy-4-iminobutanoate
CID 14161567
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl 4,4,4-trifluoro-3-imino-2-methylbutanoate
CID 54299654
2-Methylpropyl 2-diazobutanoate
CID 102009439
Ethyl iminobutyrate hydrochloride
CID 129782635
Acetoacetic ester,O-ethyloxime
CID 9601420

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-iminobutanoate?
The IUPAC name of 2-methylpropyl 3-iminobutanoate (CID 54085869) is 2-methylpropyl 3-iminobutanoate.
What is the SMILES notation for 2-methylpropyl 3-iminobutanoate?
The canonical SMILES for 2-methylpropyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-iminobutanoate?
The InChIKey is MQKIJFIFXMIXKG-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)5-11-8(10)4-7(3)9/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of 2-methylpropyl 3-iminobutanoate?
2-methylpropyl 3-iminobutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-iminobutanoate is sourced from PubChem (CID 54085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).