benzyl (3S,5S)-5-methyloxolane-3-carboxylate

C13H16O3 — CID 102519565

IUPACbenzyl (3S,5S)-5-methyloxolane-3-carboxylate
SMILESC[C@H]1C[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C13H16O3/c1-10-7-12(9-15-10)13(14)16-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyUPRCFBPEYSRHLA-JQWIXIFHSA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds3

About benzyl (3S,5S)-5-methyloxolane-3-carboxylate

benzyl (3S,5S)-5-methyloxolane-3-carboxylate (PubChem CID 102519565) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl (3S,5S)-5-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-5-methyloxolane-3-carboxylate
PubChem CID102519565
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebenzyl (3S,5S)-5-methyloxolane-3-carboxylate
SMILESC[C@H]1C[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C13H16O3/c1-10-7-12(9-15-10)13(14)16-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m0/s1
InChIKeyUPRCFBPEYSRHLA-JQWIXIFHSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
ethyl 5-methyloxolane-3-carboxylate
CID 114826154
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
benzyl (3R)-3-[(3-methyloxan-4-yl)amino]cyclopentane-1-carboxylate
CID 143085750

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-5-methyloxolane-3-carboxylate?
The IUPAC name of benzyl (3S,5S)-5-methyloxolane-3-carboxylate (CID 102519565) is benzyl (3S,5S)-5-methyloxolane-3-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-5-methyloxolane-3-carboxylate?
The canonical SMILES for benzyl (3S,5S)-5-methyloxolane-3-carboxylate is C[C@H]1C[C@H](C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl (3S,5S)-5-methyloxolane-3-carboxylate?
The InChIKey is UPRCFBPEYSRHLA-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-7-12(9-15-10)13(14)16-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of benzyl (3S,5S)-5-methyloxolane-3-carboxylate?
benzyl (3S,5S)-5-methyloxolane-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-5-methyloxolane-3-carboxylate is sourced from PubChem (CID 102519565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).