methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23NO2 — CID 20611340

IUPACmethyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIInChI=1S/C20H23NO2/c1-21-16-9-10-18(21)19(20(22)23-2)17(12-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-19H,9-10,12H2,1-2H3/t16?,17?,18?,19-/m0/s1
InChIKeyITFWLAOOLMWNLG-LFVBFMBRSA-N
MW309.41 g/mol
LogP3.58
Rot. Bonds2

About methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 20611340) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID20611340
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIInChI=1S/C20H23NO2/c1-21-16-9-10-18(21)19(20(22)23-2)17(12-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-19H,9-10,12H2,1-2H3/t16?,17?,18?,19-/m0/s1
InChIKeyITFWLAOOLMWNLG-LFVBFMBRSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 20611340) is methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C.
What is the InChIKey of methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ITFWLAOOLMWNLG-LFVBFMBRSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-16-9-10-18(21)19(20(22)23-2)17(12-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-19H,9-10,12H2,1-2H3/t16?,17?,18?,19-/m0/s1.
What are the key properties of methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 20611340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).