methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate

C8H13ClO3 — CID 130003836

IUPACmethyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(O)C1CCl
InChIInChI=1S/C8H13ClO3/c1-12-8(11)5-2-3-7(10)6(5)4-9/h5-7,10H,2-4H2,1H3
InChIKeyJFMCEQWHYVHCIS-UHFFFAOYSA-N
MW192.64 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate

methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate (PubChem CID 130003836) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
PubChem CID130003836
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Namemethyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(O)C1CCl
InChIInChI=1S/C8H13ClO3/c1-12-8(11)5-2-3-7(10)6(5)4-9/h5-7,10H,2-4H2,1H3
InChIKeyJFMCEQWHYVHCIS-UHFFFAOYSA-N
XLogP0.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
CID 45081202
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142730376

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate (CID 130003836) is methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate is COC(=O)C1CCC(O)C1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate?
The InChIKey is JFMCEQWHYVHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-12-8(11)5-2-3-7(10)6(5)4-9/h5-7,10H,2-4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate?
methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate has a molecular weight of 192.64 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 130003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).