3-iminopropyl propanoate

C6H11NO2 — CID 150328602

IUPAC3-iminopropyl propanoate
SMILES[H]/N=C/CCOC(=O)CC
InChIInChI=1S/C6H11NO2/c1-2-6(8)9-5-3-4-7/h4,7H,2-3,5H2,1H3/b7-4+
InChIKeyGPEAQMXGCOUKCH-QPJJXVBHSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds4

About 3-iminopropyl propanoate

3-iminopropyl propanoate (PubChem CID 150328602) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-iminopropyl propanoate.

Molecular Properties

Compound Name3-iminopropyl propanoate
PubChem CID150328602
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-iminopropyl propanoate
SMILES[H]/N=C/CCOC(=O)CC
InChIInChI=1S/C6H11NO2/c1-2-6(8)9-5-3-4-7/h4,7H,2-3,5H2,1H3/b7-4+
InChIKeyGPEAQMXGCOUKCH-QPJJXVBHSA-N
XLogP0.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-diazopropanoate
CID 12225878
Ethyl 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
Ethyl 3-ethyliminopropanoate
CID 7838994
Methyl 3-iminopropanoate
CID 13678014
ethyl (3E)-3-ethoxyiminopropanoate
CID 15681769
Ethyl 3-methyliminopropanoate
CID 18322596
ethyl (3E)-3-ethoxyiminopropanoate;hydrochloride
CID 20063297
Ethyl-3-iminopropionate hydrochloride
CID 22749236
(3-Imino-2,2-dimethylpropyl) 2-methylpropanoate
CID 23064745
Butyl 3-imino-2-methylpropanoate
CID 53647701

Frequently Asked Questions

What is the IUPAC name of 3-iminopropyl propanoate?
The IUPAC name of 3-iminopropyl propanoate (CID 150328602) is 3-iminopropyl propanoate.
What is the SMILES notation for 3-iminopropyl propanoate?
The canonical SMILES for 3-iminopropyl propanoate is [H]/N=C/CCOC(=O)CC.
What is the InChIKey of 3-iminopropyl propanoate?
The InChIKey is GPEAQMXGCOUKCH-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-6(8)9-5-3-4-7/h4,7H,2-3,5H2,1H3/b7-4+.
What are the key properties of 3-iminopropyl propanoate?
3-iminopropyl propanoate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropyl propanoate is sourced from PubChem (CID 150328602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).