ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate

C9H17NO3 — CID 13451609

IUPACethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
SMILES[H]/N=C(\OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-
InChIKeyCVCSYNSUBQDSEV-YFHOEESVSA-N
MW187.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate

ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate (PubChem CID 13451609) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
PubChem CID13451609
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
SMILES[H]/N=C(\OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-
InChIKeyCVCSYNSUBQDSEV-YFHOEESVSA-N
XLogP1.59
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate (CID 13451609) is ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate is [H]/N=C(\OCC)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The InChIKey is CVCSYNSUBQDSEV-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-.
What are the key properties of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate has a molecular weight of 187.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate is sourced from PubChem (CID 13451609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).