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

C9H14O3 — CID 178027632

IUPACmethyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(C)O)(C1)C2
InChIInChI=1S/C9H14O3/c1-6(10)8-3-9(4-8,5-8)7(11)12-2/h6,10H,3-5H2,1-2H3
InChIKeyUUGAOFUDYQGUGB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds2

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

methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 178027632) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID178027632
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(C)O)(C1)C2
InChIInChI=1S/C9H14O3/c1-6(10)8-3-9(4-8,5-8)7(11)12-2/h6,10H,3-5H2,1-2H3
InChIKeyUUGAOFUDYQGUGB-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 178027632) is methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C(C)O)(C1)C2.
What is the InChIKey of methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is UUGAOFUDYQGUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)8-3-9(4-8,5-8)7(11)12-2/h6,10H,3-5H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 178027632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).