benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate

C15H18O4 — CID 139115738

IUPACbenzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESC[C@@H]1CC(=O)[C@@](C)(O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-10-8-12(16)15(2,18)13(10)14(17)19-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3/t10-,13-,15-/m1/s1
InChIKeyGNMIVMDZTLAEAQ-WDBKCZKBSA-N
MW262.30 g/mol
LogP1.71
Rot. Bonds3

About benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate

benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate (PubChem CID 139115738) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
PubChem CID139115738
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namebenzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESC[C@@H]1CC(=O)[C@@](C)(O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-10-8-12(16)15(2,18)13(10)14(17)19-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3/t10-,13-,15-/m1/s1
InChIKeyGNMIVMDZTLAEAQ-WDBKCZKBSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate
CID 142727519
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 10544011
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 2-oxooxetane-3-carboxylate
CID 102128365

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate (CID 139115738) is benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate is C[C@@H]1CC(=O)[C@@](C)(O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is GNMIVMDZTLAEAQ-WDBKCZKBSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-8-12(16)15(2,18)13(10)14(17)19-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3/t10-,13-,15-/m1/s1.
What are the key properties of benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate?
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 139115738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).