2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid

C11H19NO4 — CID 137319790

IUPAC2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid
SMILESCC(C)C(/N=C/C1CCC(CO)O1)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)10(11(14)15)12-5-8-3-4-9(6-13)16-8/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,15)/b12-5+
InChIKeyLIBMZGZTFJAFDF-LFYBBSHMSA-N
MW229.28 g/mol
LogP0.71
Rot. Bonds5

About 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid

2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid (PubChem CID 137319790) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid
PubChem CID137319790
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid
SMILESCC(C)C(/N=C/C1CCC(CO)O1)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)10(11(14)15)12-5-8-3-4-9(6-13)16-8/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,15)/b12-5+
InChIKeyLIBMZGZTFJAFDF-LFYBBSHMSA-N
XLogP0.71
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315
(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
(2R)-2-[(2R,5S)-5-[(2R)-2-hydroxy-3-methylbutyl]oxolan-2-yl]propanoic acid
CID 51683760
ethane;(5-propan-2-yloxolan-2-yl)methanol
CID 170570841
ethane-1,2-diamine;[5-(hydroxymethyl)oxolan-2-yl]methanol
CID 174792194
(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
6-(hydroxymethyl)oxane-2-carbaldehyde
CID 154093777
[5-(nitrosomethyl)oxolan-2-yl]methanol
CID 129146326
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 67669823
[5-(3-methylbutoxymethyl)oxolan-2-yl]methanol
CID 67357677
[(2R,5S)-5-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]oxolan-2-yl]methanol
CID 57325873

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid (CID 137319790) is 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid is CC(C)C(/N=C/C1CCC(CO)O1)C(=O)O.
What is the InChIKey of 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid?
The InChIKey is LIBMZGZTFJAFDF-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)10(11(14)15)12-5-8-3-4-9(6-13)16-8/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,15)/b12-5+.
What are the key properties of 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid?
2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 137319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).