5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid

C12H18N2O4 — CID 112753549

IUPAC5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1CNCCC1CCCCO1
InChIInChI=1S/C12H18N2O4/c15-12(16)10-7-14-18-11(10)8-13-5-4-9-3-1-2-6-17-9/h7,9,13H,1-6,8H2,(H,15,16)
InChIKeyVGENJNCIENPOCM-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.42
Rot. Bonds6

About 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid

5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753549) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753549
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1CNCCC1CCCCO1
InChIInChI=1S/C12H18N2O4/c15-12(16)10-7-14-18-11(10)8-13-5-4-9-3-1-2-6-17-9/h7,9,13H,1-6,8H2,(H,15,16)
InChIKeyVGENJNCIENPOCM-UHFFFAOYSA-N
XLogP1.42
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285313
N-[(3-methylfuran-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992828
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
CID 106704122
4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244837
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
CID 113425613
2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103992948
4-methyl-2-[[2-(oxan-2-yl)ethylamino]methyl]phenol
CID 103993059
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid (CID 112753549) is 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1CNCCC1CCCCO1.
What is the InChIKey of 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is VGENJNCIENPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-12(16)10-7-14-18-11(10)8-13-5-4-9-3-1-2-6-17-9/h7,9,13H,1-6,8H2,(H,15,16).
What are the key properties of 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid?
5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).