methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)

C16H20NO2Y+2 — CID 21339675

IUPACmethyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)
SMILESCOC(=O)C1C2CCC(CC1c1c[c-]c(C)cc1)N2.[Y+3]
InChIInChI=1S/C16H20NO2.Y/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2;/h3,5-6,12-15,17H,7-9H2,1-2H3;/q-1;+3
InChIKeyIHJQKPVWNSTRMW-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.19
Rot. Bonds2

About methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)

methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+) (PubChem CID 21339675) has the molecular formula C16H20NO2Y+2 and a molecular weight of 347.25 g/mol. Its IUPAC name is methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+).

Molecular Properties

Compound Namemethyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)
PubChem CID21339675
Molecular FormulaC16H20NO2Y+2
Molecular Weight347.25 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)
SMILESCOC(=O)C1C2CCC(CC1c1c[c-]c(C)cc1)N2.[Y+3]
InChIInChI=1S/C16H20NO2.Y/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2;/h3,5-6,12-15,17H,7-9H2,1-2H3;/q-1;+3
InChIKeyIHJQKPVWNSTRMW-UHFFFAOYSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)?
The IUPAC name of methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+) (CID 21339675) is methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+).
What is the SMILES notation for methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)?
The canonical SMILES for methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+) is COC(=O)C1C2CCC(CC1c1c[c-]c(C)cc1)N2.[Y+3].
What is the InChIKey of methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)?
The InChIKey is IHJQKPVWNSTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO2.Y/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2;/h3,5-6,12-15,17H,7-9H2,1-2H3;/q-1;+3.
What are the key properties of methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+)?
methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+) has a molecular weight of 347.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylbenzene-5-id-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate;yttrium(3+) is sourced from PubChem (CID 21339675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).