2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid

C13H22N2O3 — CID 107815533

IUPAC2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid
SMILESCC(C)CCCCCCNc1nc(C(=O)O)co1
InChIInChI=1S/C13H22N2O3/c1-10(2)7-5-3-4-6-8-14-13-15-11(9-18-13)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUFDPDTIEEVEXFU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.39
Rot. Bonds9

About 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid

2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid (PubChem CID 107815533) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid
PubChem CID107815533
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid
SMILESCC(C)CCCCCCNc1nc(C(=O)O)co1
InChIInChI=1S/C13H22N2O3/c1-10(2)7-5-3-4-6-8-14-13-15-11(9-18-13)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUFDPDTIEEVEXFU-UHFFFAOYSA-N
XLogP3.39
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoropropylamino)-1,3-oxazole-4-carboxylic acid
CID 166178227
2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
CID 106339812
5-amino-6-(7-methyloctylamino)pyridine-2-carboxylic acid
CID 107817789
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
5-(7-methyloctylamino)pyrazine-2-carboxylic acid
CID 107815534
4-(12-methyltridecylamino)benzoic acid
CID 21057297
2-[2-(ethylsulfamoyl)ethylamino]-1,3-oxazole-4-carboxylic acid
CID 106339929
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 114982862
N-(7-methyloctyl)-1,3-benzoxazol-2-amine
CID 107816169
4-(7-methyloctylcarbamoyl)pyridine-2-carboxylic acid
CID 107817694
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 106373101

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid (CID 107815533) is 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid is CC(C)CCCCCCNc1nc(C(=O)O)co1.
What is the InChIKey of 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid?
The InChIKey is UFDPDTIEEVEXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(2)7-5-3-4-6-8-14-13-15-11(9-18-13)12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid?
2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 107815533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).