ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C24H28FNO2 — CID 57398645

IUPACethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C24H28FNO2/c1-3-28-24(27)23-21(18-8-4-16(2)5-9-18)14-20-12-13-22(23)26(20)15-17-6-10-19(25)11-7-17/h4-11,20-23H,3,12-15H2,1-2H3/t20-,21+,22+,23-/m0/s1
InChIKeyXDOJNRVPEZOQPG-AFXVXQJMSA-N
MW381.49 g/mol
LogP4.83
Rot. Bonds5

About ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57398645) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57398645
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Nameethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C24H28FNO2/c1-3-28-24(27)23-21(18-8-4-16(2)5-9-18)14-20-12-13-22(23)26(20)15-17-6-10-19(25)11-7-17/h4-11,20-23H,3,12-15H2,1-2H3/t20-,21+,22+,23-/m0/s1
InChIKeyXDOJNRVPEZOQPG-AFXVXQJMSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 57398645) is ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XDOJNRVPEZOQPG-AFXVXQJMSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-3-28-24(27)23-21(18-8-4-16(2)5-9-18)14-20-12-13-22(23)26(20)15-17-6-10-19(25)11-7-17/h4-11,20-23H,3,12-15H2,1-2H3/t20-,21+,22+,23-/m0/s1.
What are the key properties of ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,5S)-8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).