benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate

C12H12O5 — CID 67253255

IUPACbenzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)COC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(8-16-11(14)17-12)10(13)15-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m0/s1
InChIKeyYTOWSRFMKSGZNH-LBPRGKRZSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds3

About benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate

benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 67253255) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID67253255
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namebenzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC[C@@]1(C(=O)OCc2ccccc2)COC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(8-16-11(14)17-12)10(13)15-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m0/s1
InChIKeyYTOWSRFMKSGZNH-LBPRGKRZSA-N
XLogP1.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl (4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 11529058
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
CID 140942794
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 163323617

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate (CID 67253255) is benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate is C[C@@]1(C(=O)OCc2ccccc2)COC(=O)O1.
What is the InChIKey of benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is YTOWSRFMKSGZNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(8-16-11(14)17-12)10(13)15-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t12-/m0/s1.
What are the key properties of benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate?
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 67253255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).