tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate

C14H23NO4 — CID 166524927

IUPACtert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)OC(C)(C)C)c1CCCCCO
InChIInChI=1S/C14H23NO4/c1-10-11(8-6-5-7-9-16)12(15-19-10)13(17)18-14(2,3)4/h16H,5-9H2,1-4H3
InChIKeyYCGVSRLCALBFQU-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate

tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 166524927) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID166524927
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)OC(C)(C)C)c1CCCCCO
InChIInChI=1S/C14H23NO4/c1-10-11(8-6-5-7-9-16)12(15-19-10)13(17)18-14(2,3)4/h16H,5-9H2,1-4H3
InChIKeyYCGVSRLCALBFQU-UHFFFAOYSA-N
XLogP2.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(5-hydroxypentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]-2-methylbutan-2-yl] 4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 174032549
ethyl 4-(2-hydroxyethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 102317194
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166524508
tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79199241
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
tert-butyl N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]carbamate
CID 107236775
3-O-tert-butyl 4-O-ethyl 1,2-oxazole-3,4-dicarboxylate
CID 54184374
4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 166604179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate (CID 166524927) is tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate is Cc1onc(C(=O)OC(C)(C)C)c1CCCCCO.
What is the InChIKey of tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is YCGVSRLCALBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-11(8-6-5-7-9-16)12(15-19-10)13(17)18-14(2,3)4/h16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate?
tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxypentyl)-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 166524927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).