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

C23H25NO3 — CID 46904724

IUPACmethyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H25NO3/c1-24-18-11-12-21(24)22(23(25)26-2)20(14-18)17-9-6-10-19(13-17)27-15-16-7-4-3-5-8-16/h3-10,13,18,21H,11-12,14-15H2,1-2H3/t18-,21+/m0/s1
InChIKeyKDMKXJZHYRGMIV-GHTZIAJQSA-N
MW363.46 g/mol
LogP4.06
Rot. Bonds5

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

methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 46904724) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID46904724
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H25NO3/c1-24-18-11-12-21(24)22(23(25)26-2)20(14-18)17-9-6-10-19(13-17)27-15-16-7-4-3-5-8-16/h3-10,13,18,21H,11-12,14-15H2,1-2H3/t18-,21+/m0/s1
InChIKeyKDMKXJZHYRGMIV-GHTZIAJQSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid phenyl ester
CID 10109793
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid m-tolyl ester
CID 22896940
Ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
CID 23150305
7-{(R)-2-[(E)-3-Hydroxy-3-(3-phenoxy-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44290494
phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877989
R-102444
CID 10256696
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid 2-(4-methoxy-phenyl)-ethyl ester; oxalic acid
CID 10595006
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-methoxybenzoate
CID 11425842
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid phenyl ester
CID 22896972
methyl (1R,5S)-8-(benzylcarbamoyl)-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144135
methyl (1R,5S)-8-[(3-methoxyphenyl)methylcarbamoyl]-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144137
methyl (1R,5S)-3-(3-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144144

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 46904724) is methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KDMKXJZHYRGMIV-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H25NO3/c1-24-18-11-12-21(24)22(23(25)26-2)20(14-18)17-9-6-10-19(13-17)27-15-16-7-4-3-5-8-16/h3-10,13,18,21H,11-12,14-15H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 46904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).