[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C20H27FN2O2 — CID 58503461

IUPAC[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H27FN2O2/c1-20(25)8-10-22(11-9-20)19(24)23-17-6-7-18(23)13-15(12-17)14-2-4-16(21)5-3-14/h2-5,15,17-18,25H,6-13H2,1H3/t15?,17-,18+
InChIKeyRTNSMSWYEVJJAL-ZNXRZULTSA-N
MW346.45 g/mol
LogP3.50
Rot. Bonds1

About [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 58503461) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID58503461
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H27FN2O2/c1-20(25)8-10-22(11-9-20)19(24)23-17-6-7-18(23)13-15(12-17)14-2-4-16(21)5-3-14/h2-5,15,17-18,25H,6-13H2,1H3/t15?,17-,18+
InChIKeyRTNSMSWYEVJJAL-ZNXRZULTSA-N
XLogP3.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 58503461) is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is RTNSMSWYEVJJAL-ZNXRZULTSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-20(25)8-10-22(11-9-20)19(24)23-17-6-7-18(23)13-15(12-17)14-2-4-16(21)5-3-14/h2-5,15,17-18,25H,6-13H2,1H3/t15?,17-,18+.
What are the key properties of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 346.45 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58503461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).