ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate

C9H17NO3 — CID 90427348

IUPACethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate
SMILESCCOC(=O)/N=C(\OCC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8-
InChIKeyCYGXEZBIAOFIDK-NTMALXAHSA-N
MW187.24 g/mol
LogP2.23
Rot. Bonds3

About ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate

ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate (PubChem CID 90427348) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate
PubChem CID90427348
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate
SMILESCCOC(=O)/N=C(\OCC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8-
InChIKeyCYGXEZBIAOFIDK-NTMALXAHSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.23
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-3-methylbutanimidate
CID 90425859
ethyl N-ethoxycarbonyl-3-methoxy-propanimidate
CID 90427775

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate?
The IUPAC name of ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate (CID 90427348) is ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate.
What is the SMILES notation for ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate?
The canonical SMILES for ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate is CCOC(=O)/N=C(\OCC)C(C)C.
What is the InChIKey of ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate?
The InChIKey is CYGXEZBIAOFIDK-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8-.
What are the key properties of ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate?
ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate has a molecular weight of 187.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-ethoxycarbonyl-2-methylpropanimidate is sourced from PubChem (CID 90427348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).