5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid

C9H14N2O4 — CID 106842840

IUPAC5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCCCO)on1
InChIInChI=1S/C9H14N2O4/c12-4-2-1-3-10-6-7-5-8(9(13)14)11-15-7/h5,10,12H,1-4,6H2,(H,13,14)
InChIKeyXRKIGUDBHWFVFD-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.23
Rot. Bonds7

About 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106842840) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106842840
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNCCCCO)on1
InChIInChI=1S/C9H14N2O4/c12-4-2-1-3-10-6-7-5-8(9(13)14)11-15-7/h5,10,12H,1-4,6H2,(H,13,14)
InChIKeyXRKIGUDBHWFVFD-UHFFFAOYSA-N
XLogP0.23
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106238420
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243727
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103238431
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257001
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103254641

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid (CID 106842840) is 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNCCCCO)on1.
What is the InChIKey of 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XRKIGUDBHWFVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c12-4-2-1-3-10-6-7-5-8(9(13)14)11-15-7/h5,10,12H,1-4,6H2,(H,13,14).
What are the key properties of 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106842840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).