ethyl 2-methyl-3-propyliminopropanoate

C9H17NO2 — CID 57319007

IUPACethyl 2-methyl-3-propyliminopropanoate
SMILESCCC/N=C/C(C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-7-8(3)9(11)12-5-2/h7-8H,4-6H2,1-3H3/b10-7+
InChIKeyTVTNWOZDDUUDGC-JXMROGBWSA-N
MW171.24 g/mol
LogP1.67
Rot. Bonds5

About ethyl 2-methyl-3-propyliminopropanoate

ethyl 2-methyl-3-propyliminopropanoate (PubChem CID 57319007) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-methyl-3-propyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-propyliminopropanoate
PubChem CID57319007
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-methyl-3-propyliminopropanoate
SMILESCCC/N=C/C(C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-7-8(3)9(11)12-5-2/h7-8H,4-6H2,1-3H3/b10-7+
InChIKeyTVTNWOZDDUUDGC-JXMROGBWSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-imino-2-methylpropanoate
CID 54550112
(3-Ethoxy-2,2-dimethyl-3-oxopropylidene)-dimethylazanium iodide
CID 12349173
Methyl 3-ethyliminopropanoate
CID 7054794
Ethyl 3-ethyliminopropanoate
CID 7838994
Ethyl 3-methyliminopropanoate
CID 18322596
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
(3-Imino-2,2-dimethylpropyl) 2-methylpropanoate
CID 23064745
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-tert-butyliminopropanoate
CID 53859319
Ethyl 3-butyliminopropanoate
CID 54181998
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
3-(Butoxymethylimino)-2-methylpropanoic acid
CID 54544314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-propyliminopropanoate?
The IUPAC name of ethyl 2-methyl-3-propyliminopropanoate (CID 57319007) is ethyl 2-methyl-3-propyliminopropanoate.
What is the SMILES notation for ethyl 2-methyl-3-propyliminopropanoate?
The canonical SMILES for ethyl 2-methyl-3-propyliminopropanoate is CCC/N=C/C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-propyliminopropanoate?
The InChIKey is TVTNWOZDDUUDGC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10-7-8(3)9(11)12-5-2/h7-8H,4-6H2,1-3H3/b10-7+.
What are the key properties of ethyl 2-methyl-3-propyliminopropanoate?
ethyl 2-methyl-3-propyliminopropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-propyliminopropanoate is sourced from PubChem (CID 57319007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).