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

C20H27FN2O2 — CID 58503503

IUPAC[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(CO)C1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H27FN2O2/c21-17-5-3-15(4-6-17)16-10-18-7-8-19(11-16)23(18)20(25)22-9-1-2-14(12-22)13-24/h3-6,14,16,18-19,24H,1-2,7-13H2/t14?,16?,18-,19+
InChIKeyNUBHQCSJXHUWJQ-CAKACJFASA-N
MW346.45 g/mol
LogP3.36
Rot. Bonds2

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

[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 58503503) 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]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID58503503
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]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(CO)C1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H27FN2O2/c21-17-5-3-15(4-6-17)16-10-18-7-8-19(11-16)23(18)20(25)22-9-1-2-14(12-22)13-24/h3-6,14,16,18-19,24H,1-2,7-13H2/t14?,16?,18-,19+
InChIKeyNUBHQCSJXHUWJQ-CAKACJFASA-N
XLogP3.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.36
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]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 58503503) is [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(N1CCCC(CO)C1)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is NUBHQCSJXHUWJQ-CAKACJFASA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-17-5-3-15(4-6-17)16-10-18-7-8-19(11-16)23(18)20(25)22-9-1-2-14(12-22)13-24/h3-6,14,16,18-19,24H,1-2,7-13H2/t14?,16?,18-,19+.
What are the key properties of [(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 346.45 g/mol, XLogP of 3.36, 2 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]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58503503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).