dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate

C17H18O6 — CID 170901933

IUPACdimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
SMILESCOC(=O)c1ccccc1C1C2(C(=O)OC)CC1(C(=O)OC)C2
InChIInChI=1S/C17H18O6/c1-21-13(18)11-7-5-4-6-10(11)12-16(14(19)22-2)8-17(12,9-16)15(20)23-3/h4-7,12H,8-9H2,1-3H3
InChIKeyMZUFDQVNIYYPOT-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.68
Rot. Bonds4

About dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate

dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate (PubChem CID 170901933) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
PubChem CID170901933
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namedimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
SMILESCOC(=O)c1ccccc1C1C2(C(=O)OC)CC1(C(=O)OC)C2
InChIInChI=1S/C17H18O6/c1-21-13(18)11-7-5-4-6-10(11)12-16(14(19)22-2)8-17(12,9-16)15(20)23-3/h4-7,12H,8-9H2,1-3H3
InChIKeyMZUFDQVNIYYPOT-UHFFFAOYSA-N
XLogP1.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 121314140
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927
methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
methyl 2-(2-phenylcyclopropyl)benzoate
CID 54447263
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
methyl 2-(4-bromopyrrolidin-2-yl)benzoate
CID 156768354
methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
CID 11023628
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate (CID 170901933) is dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate is COC(=O)c1ccccc1C1C2(C(=O)OC)CC1(C(=O)OC)C2.
What is the InChIKey of dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The InChIKey is MZUFDQVNIYYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-21-13(18)11-7-5-4-6-10(11)12-16(14(19)22-2)8-17(12,9-16)15(20)23-3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate?
dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate is sourced from PubChem (CID 170901933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).