2-propoxyethyl 3-iminobutanoate

C9H17NO3 — CID 54048667

IUPAC2-propoxyethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCOCCC
InChIInChI=1S/C9H17NO3/c1-3-4-12-5-6-13-9(11)7-8(2)10/h10H,3-7H2,1-2H3/b10-8+
InChIKeyLRIJOTGRYZLEBH-CSKARUKUSA-N
MW187.24 g/mol
LogP1.39
Rot. Bonds7

About 2-propoxyethyl 3-iminobutanoate

2-propoxyethyl 3-iminobutanoate (PubChem CID 54048667) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-propoxyethyl 3-iminobutanoate.

Molecular Properties

Compound Name2-propoxyethyl 3-iminobutanoate
PubChem CID54048667
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-propoxyethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCOCCC
InChIInChI=1S/C9H17NO3/c1-3-4-12-5-6-13-9(11)7-8(2)10/h10H,3-7H2,1-2H3/b10-8+
InChIKeyLRIJOTGRYZLEBH-CSKARUKUSA-N
XLogP1.39
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-iminobutanoate
CID 319843
Methyl 3-iminobutanoate
CID 7058038
Propan-2-yl 3-iminobutanoate
CID 21426780
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
2-(2,2,2-Trifluoroethoxy)ethyl 3-iminobutanoate
CID 53925691
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl iminobutyrate hydrochloride
CID 129782635
Ethyl iminobutyrate
CID 12642259
Butyl 3-iminobutanoate
CID 21426778
n-Propyl 3-iminobutyrate
CID 21426792
3-Methoxypropyl 3-iminobutanoate
CID 53691188
Butan-2-yl 3-iminobutanoate
CID 53723815

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-iminobutanoate?
The IUPAC name of 2-propoxyethyl 3-iminobutanoate (CID 54048667) is 2-propoxyethyl 3-iminobutanoate.
What is the SMILES notation for 2-propoxyethyl 3-iminobutanoate?
The canonical SMILES for 2-propoxyethyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCOCCC.
What is the InChIKey of 2-propoxyethyl 3-iminobutanoate?
The InChIKey is LRIJOTGRYZLEBH-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-12-5-6-13-9(11)7-8(2)10/h10H,3-7H2,1-2H3/b10-8+.
What are the key properties of 2-propoxyethyl 3-iminobutanoate?
2-propoxyethyl 3-iminobutanoate has a molecular weight of 187.24 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-iminobutanoate is sourced from PubChem (CID 54048667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).