benzyl 1,3-dioxole-2-carboxylate

C11H10O4 — CID 91151024

IUPACbenzyl 1,3-dioxole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC=CO1
InChIInChI=1S/C11H10O4/c12-10(11-13-6-7-14-11)15-8-9-4-2-1-3-5-9/h1-7,11H,8H2
InChIKeyFBSWVVLERYGFBJ-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.57
Rot. Bonds3

About benzyl 1,3-dioxole-2-carboxylate

benzyl 1,3-dioxole-2-carboxylate (PubChem CID 91151024) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is benzyl 1,3-dioxole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3-dioxole-2-carboxylate
PubChem CID91151024
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namebenzyl 1,3-dioxole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC=CO1
InChIInChI=1S/C11H10O4/c12-10(11-13-6-7-14-11)15-8-9-4-2-1-3-5-9/h1-7,11H,8H2
InChIKeyFBSWVVLERYGFBJ-UHFFFAOYSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796

Frequently Asked Questions

What is the IUPAC name of benzyl 1,3-dioxole-2-carboxylate?
The IUPAC name of benzyl 1,3-dioxole-2-carboxylate (CID 91151024) is benzyl 1,3-dioxole-2-carboxylate.
What is the SMILES notation for benzyl 1,3-dioxole-2-carboxylate?
The canonical SMILES for benzyl 1,3-dioxole-2-carboxylate is O=C(OCc1ccccc1)C1OC=CO1.
What is the InChIKey of benzyl 1,3-dioxole-2-carboxylate?
The InChIKey is FBSWVVLERYGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c12-10(11-13-6-7-14-11)15-8-9-4-2-1-3-5-9/h1-7,11H,8H2.
What are the key properties of benzyl 1,3-dioxole-2-carboxylate?
benzyl 1,3-dioxole-2-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3-dioxole-2-carboxylate is sourced from PubChem (CID 91151024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).