methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate

C9H14O3 — CID 115013730

IUPACmethyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
SMILESCOC(=O)C1(CO)CC2(CC2)C1
InChIInChI=1S/C9H14O3/c1-12-7(11)9(6-10)4-8(5-9)2-3-8/h10H,2-6H2,1H3
InChIKeyGIOJJHCVTIMQAK-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds2

About methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate

methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate (PubChem CID 115013730) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
PubChem CID115013730
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
SMILESCOC(=O)C1(CO)CC2(CC2)C1
InChIInChI=1S/C9H14O3/c1-12-7(11)9(6-10)4-8(5-9)2-3-8/h10H,2-6H2,1H3
InChIKeyGIOJJHCVTIMQAK-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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Related Compounds

methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 115013996
methyl 4-(hydroxymethyl)-1-methoxypiperidine-4-carboxylate
CID 58427978
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
methyl 6-(aminomethyl)-2-oxaspiro[3.3]heptane-6-carboxylate
CID 167724073
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
methyl 1-(2-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 90016982
methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
CID 43811188
methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
CID 138319906
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate (CID 115013730) is methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate is COC(=O)C1(CO)CC2(CC2)C1.
What is the InChIKey of methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate?
The InChIKey is GIOJJHCVTIMQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-7(11)9(6-10)4-8(5-9)2-3-8/h10H,2-6H2,1H3.
What are the key properties of methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate?
methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-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 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate is sourced from PubChem (CID 115013730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).