propan-2-yl 3-iminopentanoate

C8H15NO2 — CID 54399333

IUPACpropan-2-yl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC(C)C
InChIInChI=1S/C8H15NO2/c1-4-7(9)5-8(10)11-6(2)3/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyVMGXEENLSKTXLA-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.76
Rot. Bonds4

About propan-2-yl 3-iminopentanoate

propan-2-yl 3-iminopentanoate (PubChem CID 54399333) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is propan-2-yl 3-iminopentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-iminopentanoate
PubChem CID54399333
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namepropan-2-yl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC(C)C
InChIInChI=1S/C8H15NO2/c1-4-7(9)5-8(10)11-6(2)3/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyVMGXEENLSKTXLA-VQHVLOKHSA-N
XLogP1.76
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 ≤ 51.76
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
Propan-2-yl 3-iminobutanoate
CID 21426780
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-iminopentanoate
CID 174747248
Ethyl 3-fluoro-2-iminopentanoate
CID 175270794
Methyl 4-iminopentanoate
CID 20188951
Butyl 3-iminobutanoate
CID 21426778
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Methyl 3-iminovalerate
CID 21426790
n-Propyl 3-iminobutyrate
CID 21426792
Ethyl 3-iminopentanoate
CID 21426798
Ethyl 3-iminohexanoate
CID 21426807
Ethyl beta-ethyl-beta-iminopropionate hydrochloride
CID 21532817

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-iminopentanoate?
The IUPAC name of propan-2-yl 3-iminopentanoate (CID 54399333) is propan-2-yl 3-iminopentanoate.
What is the SMILES notation for propan-2-yl 3-iminopentanoate?
The canonical SMILES for propan-2-yl 3-iminopentanoate is [H]/N=C(\CC)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-iminopentanoate?
The InChIKey is VMGXEENLSKTXLA-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(9)5-8(10)11-6(2)3/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of propan-2-yl 3-iminopentanoate?
propan-2-yl 3-iminopentanoate has a molecular weight of 157.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-iminopentanoate is sourced from PubChem (CID 54399333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).