methyl 3-(2,3-dihydroxypropylimino)butanoate

C8H15NO4 — CID 54063850

IUPACmethyl 3-(2,3-dihydroxypropylimino)butanoate
SMILESCOC(=O)C/C(C)=N/CC(O)CO
InChIInChI=1S/C8H15NO4/c1-6(3-8(12)13-2)9-4-7(11)5-10/h7,10-11H,3-5H2,1-2H3/b9-6+
InChIKeyMBPAVPUEYBWXKU-RMKNXTFCSA-N
MW189.21 g/mol
LogP-0.64
Rot. Bonds5

About methyl 3-(2,3-dihydroxypropylimino)butanoate

methyl 3-(2,3-dihydroxypropylimino)butanoate (PubChem CID 54063850) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylimino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylimino)butanoate
PubChem CID54063850
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namemethyl 3-(2,3-dihydroxypropylimino)butanoate
SMILESCOC(=O)C/C(C)=N/CC(O)CO
InChIInChI=1S/C8H15NO4/c1-6(3-8(12)13-2)9-4-7(11)5-10/h7,10-11H,3-5H2,1-2H3/b9-6+
InChIKeyMBPAVPUEYBWXKU-RMKNXTFCSA-N
XLogP-0.64
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[2-(hydroxymethyl)-6-oxo-2,3-dihydro-1,4-oxazin-5-yl]acetate
CID 54277925
(2R,3S)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 54418393
2-[[4-(2,3-Dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid
CID 56629979
(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 57065427
Methyl 3-(3-hydroxypropylimino)butanoate
CID 101596572

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylimino)butanoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylimino)butanoate (CID 54063850) is methyl 3-(2,3-dihydroxypropylimino)butanoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylimino)butanoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylimino)butanoate is COC(=O)C/C(C)=N/CC(O)CO.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylimino)butanoate?
The InChIKey is MBPAVPUEYBWXKU-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(3-8(12)13-2)9-4-7(11)5-10/h7,10-11H,3-5H2,1-2H3/b9-6+.
What are the key properties of methyl 3-(2,3-dihydroxypropylimino)butanoate?
methyl 3-(2,3-dihydroxypropylimino)butanoate has a molecular weight of 189.21 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylimino)butanoate is sourced from PubChem (CID 54063850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).