methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate

C20H24O2 — CID 167542544

IUPACmethyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CC(C)CC3=CCc4ccccc43)(C1)C2
InChIInChI=1S/C20H24O2/c1-14(9-16-8-7-15-5-3-4-6-17(15)16)10-19-11-20(12-19,13-19)18(21)22-2/h3-6,8,14H,7,9-13H2,1-2H3
InChIKeyQMDHLBWAGYRKTK-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.39
Rot. Bonds5

About methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 167542544) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID167542544
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namemethyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CC(C)CC3=CCc4ccccc43)(C1)C2
InChIInChI=1S/C20H24O2/c1-14(9-16-8-7-15-5-3-4-6-17(15)16)10-19-11-20(12-19,13-19)18(21)22-2/h3-6,8,14H,7,9-13H2,1-2H3
InChIKeyQMDHLBWAGYRKTK-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 167542544) is methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CC(C)CC3=CCc4ccccc43)(C1)C2.
What is the InChIKey of methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is QMDHLBWAGYRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(9-16-8-7-15-5-3-4-6-17(15)16)10-19-11-20(12-19,13-19)18(21)22-2/h3-6,8,14H,7,9-13H2,1-2H3.
What are the key properties of methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 167542544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).