ethyl 2-tert-butyliminopropanoate

C9H17NO2 — CID 57049587

IUPACethyl 2-tert-butyliminopropanoate
SMILESCCOC(=O)/C(C)=N/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6-12-8(11)7(2)10-9(3,4)5/h6H2,1-5H3/b10-7+
InChIKeyMUROVROYEZQJGW-JXMROGBWSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds2

About ethyl 2-tert-butyliminopropanoate

ethyl 2-tert-butyliminopropanoate (PubChem CID 57049587) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-tert-butyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-tert-butyliminopropanoate
PubChem CID57049587
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-tert-butyliminopropanoate
SMILESCCOC(=O)/C(C)=N/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6-12-8(11)7(2)10-9(3,4)5/h6H2,1-5H3/b10-7+
InChIKeyMUROVROYEZQJGW-JXMROGBWSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-tert-butyliminopropanoate 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

N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
CID 134985782
[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
CID 121006261
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
3,5,5-Trimethyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 19910031
Ethyl 2-methyliminopropanoate
CID 20717755
Ethyl 2-methylpropanoate;propan-2-ylideneazanide
CID 54289731
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Ethyl 2-ethyliminopropanoate
CID 57041047
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Propyl 2-propyliminopropanoate
CID 91162033
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123501230
Propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123915598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyliminopropanoate?
The IUPAC name of ethyl 2-tert-butyliminopropanoate (CID 57049587) is ethyl 2-tert-butyliminopropanoate.
What is the SMILES notation for ethyl 2-tert-butyliminopropanoate?
The canonical SMILES for ethyl 2-tert-butyliminopropanoate is CCOC(=O)/C(C)=N/C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyliminopropanoate?
The InChIKey is MUROVROYEZQJGW-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-12-8(11)7(2)10-9(3,4)5/h6H2,1-5H3/b10-7+.
What are the key properties of ethyl 2-tert-butyliminopropanoate?
ethyl 2-tert-butyliminopropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyliminopropanoate is sourced from PubChem (CID 57049587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).