methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23NO2 — CID 101064732

IUPACmethyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3ccccc3c1)N2C
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-INDMIFKZSA-N
MW309.41 g/mol
LogP3.58
Rot. Bonds2

About methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 101064732) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID101064732
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3ccccc3c1)N2C
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-INDMIFKZSA-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

Analyze methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-methyl-3-(4-naphthalen-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10200108
[(1R,2S,3S,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]-naphthalen-2-ylmethanone
CID 101014500
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl (1R,2S,3S,5S)-3-(3,4-diiodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 11387256
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 101064732) is methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3ccccc3c1)N2C.
What is the InChIKey of methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ITFWLAOOLMWNLG-INDMIFKZSA-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 (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3R,5S)-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 (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 101064732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).