ethyl (1Z)-N-ethoxycarbonylbutanimidate

C9H17NO3 — CID 119092969

IUPACethyl (1Z)-N-ethoxycarbonylbutanimidate
SMILESCCC/C(=N/C(=O)OCC)OCC
InChIInChI=1S/C9H17NO3/c1-4-7-8(12-5-2)10-9(11)13-6-3/h4-7H2,1-3H3/b10-8-
InChIKeyQKPNLYBYQXUGBD-NTMALXAHSA-N
MW187.24 g/mol
LogP2.38
Rot. Bonds4

About ethyl (1Z)-N-ethoxycarbonylbutanimidate

ethyl (1Z)-N-ethoxycarbonylbutanimidate (PubChem CID 119092969) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (1Z)-N-ethoxycarbonylbutanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-ethoxycarbonylbutanimidate
PubChem CID119092969
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (1Z)-N-ethoxycarbonylbutanimidate
SMILESCCC/C(=N/C(=O)OCC)OCC
InChIInChI=1S/C9H17NO3/c1-4-7-8(12-5-2)10-9(11)13-6-3/h4-7H2,1-3H3/b10-8-
InChIKeyQKPNLYBYQXUGBD-NTMALXAHSA-N
XLogP2.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (1Z)-N-ethoxycarbonylbutanimidate 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

ethyl N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
CID 54508421
ethyl (1Z)-N-ethoxycarbonylethanimidate
CID 13488724
methyl N-(ethoxycarbonyl)isobutyrimidate
CID 85528460
ethyl (1E)-N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
CID 10445064
ethyl (1Z)-N-ethoxycarbonyl-5,5,5-trifluoropentanimidate
CID 22829270
ethyl (E)-N-ethoxycarbonylcyclopropanecarboximidate
CID 19939498
propyl (1E)-N-methoxycarbonylethanimidate
CID 21350809
(1-Ethoxy-ethylidene)-carbamic acid ethyl ester
CID 22392642
Ethyl N-(ethoxycarbonyl)-2-methylpropanimidate
CID 53746597
ethyl N-carbethoxyvalerimidate
CID 53930077
Ethyl N-(ethoxycarbonyl)ethanimidate
CID 54019727
ethyl N-ethoxycarbonyl-4-methylpentanimidate
CID 54173158

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-ethoxycarbonylbutanimidate?
The IUPAC name of ethyl (1Z)-N-ethoxycarbonylbutanimidate (CID 119092969) is ethyl (1Z)-N-ethoxycarbonylbutanimidate.
What is the SMILES notation for ethyl (1Z)-N-ethoxycarbonylbutanimidate?
The canonical SMILES for ethyl (1Z)-N-ethoxycarbonylbutanimidate is CCC/C(=N/C(=O)OCC)OCC.
What is the InChIKey of ethyl (1Z)-N-ethoxycarbonylbutanimidate?
The InChIKey is QKPNLYBYQXUGBD-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-7-8(12-5-2)10-9(11)13-6-3/h4-7H2,1-3H3/b10-8-.
What are the key properties of ethyl (1Z)-N-ethoxycarbonylbutanimidate?
ethyl (1Z)-N-ethoxycarbonylbutanimidate has a molecular weight of 187.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-ethoxycarbonylbutanimidate is sourced from PubChem (CID 119092969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).