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

C8H12O3 — CID 10796998

IUPACmethyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)C2
InChIInChI=1S/C8H12O3/c1-11-6(10)8-2-7(3-8,4-8)5-9/h9H,2-5H2,1H3
InChIKeyBYTLJVZXUYVJKN-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds2

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

methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 10796998) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID10796998
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)C2
InChIInChI=1S/C8H12O3/c1-11-6(10)8-2-7(3-8,4-8)5-9/h9H,2-5H2,1H3
InChIKeyBYTLJVZXUYVJKN-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 10796998) is methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CO)(C1)C2.
What is the InChIKey of methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is BYTLJVZXUYVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-6(10)8-2-7(3-8,4-8)5-9/h9H,2-5H2,1H3.
What are the key properties of methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 10796998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).