tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate

C22H37NO4 — CID 71127364

IUPACtert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate
SMILESCC(C)(C)CCCc1onc(C(CCO)CC(=O)OC(C)(C)C)c1C1CC1
InChIInChI=1S/C22H37NO4/c1-21(2,3)12-7-8-17-19(15-9-10-15)20(23-27-17)16(11-13-24)14-18(25)26-22(4,5)6/h15-16,24H,7-14H2,1-6H3
InChIKeyRPHRTHIZKHFNBN-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.12
Rot. Bonds9

About tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate

tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate (PubChem CID 71127364) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate
PubChem CID71127364
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Nametert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate
SMILESCC(C)(C)CCCc1onc(C(CCO)CC(=O)OC(C)(C)C)c1C1CC1
InChIInChI=1S/C22H37NO4/c1-21(2,3)12-7-8-17-19(15-9-10-15)20(23-27-17)16(11-13-24)14-18(25)26-22(4,5)6/h15-16,24H,7-14H2,1-6H3
InChIKeyRPHRTHIZKHFNBN-UHFFFAOYSA-N
XLogP5.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate?
The IUPAC name of tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate (CID 71127364) is tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate.
What is the SMILES notation for tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate?
The canonical SMILES for tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate is CC(C)(C)CCCc1onc(C(CCO)CC(=O)OC(C)(C)C)c1C1CC1.
What is the InChIKey of tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate?
The InChIKey is RPHRTHIZKHFNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-21(2,3)12-7-8-17-19(15-9-10-15)20(23-27-17)16(11-13-24)14-18(25)26-22(4,5)6/h15-16,24H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate?
tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate has a molecular weight of 379.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate is sourced from PubChem (CID 71127364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).