methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

C10H14O4 — CID 166127945

IUPACmethyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C3OCCO3)(C1)C2
InChIInChI=1S/C10H14O4/c1-12-7(11)9-4-10(5-9,6-9)8-13-2-3-14-8/h8H,2-6H2,1H3
InChIKeyVHEZRBIHFXOJDH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.70
Rot. Bonds2

About methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 166127945) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID166127945
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C3OCCO3)(C1)C2
InChIInChI=1S/C10H14O4/c1-12-7(11)9-4-10(5-9,6-9)8-13-2-3-14-8/h8H,2-6H2,1H3
InChIKeyVHEZRBIHFXOJDH-UHFFFAOYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 3-(1-hydroxyethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 178027632
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 163374181
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
CID 152691642

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (CID 166127945) is methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C3OCCO3)(C1)C2.
What is the InChIKey of methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is VHEZRBIHFXOJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-7(11)9-4-10(5-9,6-9)8-13-2-3-14-8/h8H,2-6H2,1H3.
What are the key properties of methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 166127945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).