ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate

C10H19NO3 — CID 90425859

IUPACethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate
SMILESCCOC(=O)/N=C(/CC(C)C)OCC
InChIInChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3/b11-9-
InChIKeyGTQHRJMWPCUFKN-LUAWRHEFSA-N
MW201.27 g/mol
LogP2.62
Rot. Bonds4

About ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate

ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate (PubChem CID 90425859) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate
PubChem CID90425859
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate
SMILESCCOC(=O)/N=C(/CC(C)C)OCC
InChIInChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3/b11-9-
InChIKeyGTQHRJMWPCUFKN-LUAWRHEFSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.62
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'}

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Related Compounds

methyl N-(ethoxycarbonyl)isobutyrimidate
CID 85528460
ethyl (E)-N-ethoxycarbonylcyclopropanecarboximidate
CID 19939498
Ethyl N-(ethoxycarbonyl)-2-methylpropanimidate
CID 53746597
ethyl N-carbethoxyvalerimidate
CID 53930077
ethyl N-ethoxycarbonyl-4-methylpentanimidate
CID 54173158
ethyl N-ethoxycarbonylpivalimidate
CID 54180408
ethyl N-(carbethoxy)cyclopropanecarboximidate
CID 54370041
[1-Ethoxy-but-ylidene]-carbamic acid ethyl ester
CID 86637971
ethyl (Z)-N-ethoxycarbonylcyclopropanecarboximidate
CID 88420591
butyl N-ethoxycarbonylethanimidate
CID 88755185
ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate
CID 90427348
ethyl N-ethoxycarbonyl-3-methyl-butanimidate
CID 123624177

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate?
The IUPAC name of ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate (CID 90425859) is ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate.
What is the SMILES notation for ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate?
The canonical SMILES for ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate is CCOC(=O)/N=C(/CC(C)C)OCC.
What is the InChIKey of ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate?
The InChIKey is GTQHRJMWPCUFKN-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3/b11-9-.
What are the key properties of ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate?
ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate has a molecular weight of 201.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-ethoxycarbonyl-3-methylbutanimidate is sourced from PubChem (CID 90425859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).