tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate

C11H18O3 — CID 121006118

IUPACtert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC(CO)(C1)C2
InChIInChI=1S/C11H18O3/c1-9(2,3)14-8(13)11-4-10(5-11,6-11)7-12/h12H,4-7H2,1-3H3
InChIKeyWFLHKGILXGAQKS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate

tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 121006118) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID121006118
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC(CO)(C1)C2
InChIInChI=1S/C11H18O3/c1-9(2,3)14-8(13)11-4-10(5-11,6-11)7-12/h12H,4-7H2,1-3H3
InChIKeyWFLHKGILXGAQKS-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 121006118) is tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is CC(C)(C)OC(=O)C12CC(CO)(C1)C2.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is WFLHKGILXGAQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2,3)14-8(13)11-4-10(5-11,6-11)7-12/h12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 121006118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).