methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate

C13H16O4 — CID 68811032

IUPACmethyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
SMILESCOC(=O)c1ccccc1C1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16O4/c1-17-13(16)10-5-3-2-4-9(10)8-6-11(14)12(15)7-8/h2-5,8,11-12,14-15H,6-7H2,1H3/t8?,11-,12+
InChIKeyRUCJLFDIEGJOIM-FOGGPMGISA-N
MW236.27 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate

methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate (PubChem CID 68811032) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
PubChem CID68811032
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate
SMILESCOC(=O)c1ccccc1C1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16O4/c1-17-13(16)10-5-3-2-4-9(10)8-6-11(14)12(15)7-8/h2-5,8,11-12,14-15H,6-7H2,1H3/t8?,11-,12+
InChIKeyRUCJLFDIEGJOIM-FOGGPMGISA-N
XLogP1.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 170755428
methyl 2-(2-phenylcyclopropyl)benzoate
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methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927
methyl 2-(4-bromopyrrolidin-2-yl)benzoate
CID 156768354
dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 170901933
2-(3-fluorocyclobutyl)-N-propan-2-ylbenzamide
CID 175796962
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
methyl 2-hydroxybenzoate;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 67919748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate?
The IUPAC name of methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate (CID 68811032) is methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate.
What is the SMILES notation for methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate?
The canonical SMILES for methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate is COC(=O)c1ccccc1C1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate?
The InChIKey is RUCJLFDIEGJOIM-FOGGPMGISA-N. The full InChI is InChI=1S/C13H16O4/c1-17-13(16)10-5-3-2-4-9(10)8-6-11(14)12(15)7-8/h2-5,8,11-12,14-15H,6-7H2,1H3/t8?,11-,12+.
What are the key properties of methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate?
methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3,4-dihydroxycyclopentyl]benzoate is sourced from PubChem (CID 68811032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).