tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate

C15H19ClO5 — CID 66338000

IUPACtert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H19ClO5/c1-8(14(18)21-15(2,3)4)12(17)9-5-10(16)13-11(6-9)19-7-20-13/h5-6,8,12,17H,7H2,1-4H3
InChIKeyUWBCJUNVXBNPIR-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate

tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate (PubChem CID 66338000) has the molecular formula C15H19ClO5 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
PubChem CID66338000
Molecular FormulaC15H19ClO5
Molecular Weight314.77 g/mol
Exact Mass314.09
IUPAC Nametert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H19ClO5/c1-8(14(18)21-15(2,3)4)12(17)9-5-10(16)13-11(6-9)19-7-20-13/h5-6,8,12,17H,7H2,1-4H3
InChIKeyUWBCJUNVXBNPIR-UHFFFAOYSA-N
XLogP3.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate (CID 66338000) is tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate is CC(C(=O)OC(C)(C)C)C(O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate?
The InChIKey is UWBCJUNVXBNPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO5/c1-8(14(18)21-15(2,3)4)12(17)9-5-10(16)13-11(6-9)19-7-20-13/h5-6,8,12,17H,7H2,1-4H3.
What are the key properties of tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate?
tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate has a molecular weight of 314.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 66338000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).