methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate

C11H19ClO3 — CID 139623994

IUPACmethyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(C)(C)Cl
InChIInChI=1S/C11H19ClO3/c1-6-8(13)5-7(11(2,3)12)9(6)10(14)15-4/h6-9,13H,5H2,1-4H3/t6-,7+,8+,9+/m0/s1
InChIKeyVGKHJMLCNQTTIZ-JQCXWYLXSA-N
MW234.72 g/mol
LogP1.81
Rot. Bonds2

About methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate

methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate (PubChem CID 139623994) has the molecular formula C11H19ClO3 and a molecular weight of 234.72 g/mol. Its IUPAC name is methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
PubChem CID139623994
Molecular FormulaC11H19ClO3
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Namemethyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(C)(C)Cl
InChIInChI=1S/C11H19ClO3/c1-6-8(13)5-7(11(2,3)12)9(6)10(14)15-4/h6-9,13H,5H2,1-4H3/t6-,7+,8+,9+/m0/s1
InChIKeyVGKHJMLCNQTTIZ-JQCXWYLXSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 51.81
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

dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
methyl (1R,2R,3S,5S)-3-hydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylate
CID 163009218
methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
CID 162932286
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate
CID 11823649
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
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
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate (CID 139623994) is methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate is COC(=O)[C@@H]1[C@@H](C)[C@H](O)C[C@H]1C(C)(C)Cl.
What is the InChIKey of methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
The InChIKey is VGKHJMLCNQTTIZ-JQCXWYLXSA-N. The full InChI is InChI=1S/C11H19ClO3/c1-6-8(13)5-7(11(2,3)12)9(6)10(14)15-4/h6-9,13H,5H2,1-4H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate?
methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate has a molecular weight of 234.72 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 139623994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).