methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate

C11H18O3 — CID 171482900

IUPACmethyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CCO)(CC1)C2
InChIInChI=1S/C11H18O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h12H,2-8H2,1H3
InChIKeyPWWSENSAKMYPEQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds3

About methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 171482900) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID171482900
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CCO)(CC1)C2
InChIInChI=1S/C11H18O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h12H,2-8H2,1H3
InChIKeyPWWSENSAKMYPEQ-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate (CID 171482900) is methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CCO)(CC1)C2.
What is the InChIKey of methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PWWSENSAKMYPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h12H,2-8H2,1H3.
What are the key properties of methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyethyl)bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 171482900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).