methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H19NO2 — CID 11507148

IUPACmethyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H19NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyHEYOUZKOHYRGEV-GXTWGEPZSA-N
MW257.33 g/mol
LogP2.48
Rot. Bonds2

About methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11507148) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11507148
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H19NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyHEYOUZKOHYRGEV-GXTWGEPZSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Troparil
CID 170832
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
endo-alpha-Methylenebenzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
CID 12306866
3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 9949231
R-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44345538
(1R)-methyl 3-(3,4-dichlorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422772
(R)-Methyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324787
Apoatropine
CID 64695
Troparil, (+)-
CID 10083915
8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 10402966
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10546275
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11507148) is methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HEYOUZKOHYRGEV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11507148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).