[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone

C18H22FNO2 — CID 129432946

IUPAC[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1C[C@H]2CCC[C@@H](C1)C2O
InChIInChI=1S/C18H22FNO2/c19-14-6-4-11(5-7-14)15-8-16(15)18(22)20-9-12-2-1-3-13(10-20)17(12)21/h4-7,12-13,15-17,21H,1-3,8-10H2/t12-,13+,15-,16+,17?/m0/s1
InChIKeyUPCNNKMGZSMZQR-GJPPYFGTSA-N
MW303.38 g/mol
LogP2.55
Rot. Bonds2

About [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone

[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone (PubChem CID 129432946) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
PubChem CID129432946
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1C[C@H]2CCC[C@@H](C1)C2O
InChIInChI=1S/C18H22FNO2/c19-14-6-4-11(5-7-14)15-8-16(15)18(22)20-9-12-2-1-3-13(10-20)17(12)21/h4-7,12-13,15-17,21H,1-3,8-10H2/t12-,13+,15-,16+,17?/m0/s1
InChIKeyUPCNNKMGZSMZQR-GJPPYFGTSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98774935
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950290
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 95590084
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780
[2-(4-fluorophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559905
[2-(4-fluorophenyl)cyclopropyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429835
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845910
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The IUPAC name of [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone (CID 129432946) is [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone is O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1C[C@H]2CCC[C@@H](C1)C2O.
What is the InChIKey of [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
The InChIKey is UPCNNKMGZSMZQR-GJPPYFGTSA-N. The full InChI is InChI=1S/C18H22FNO2/c19-14-6-4-11(5-7-14)15-8-16(15)18(22)20-9-12-2-1-3-13(10-20)17(12)21/h4-7,12-13,15-17,21H,1-3,8-10H2/t12-,13+,15-,16+,17?/m0/s1.
What are the key properties of [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone?
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone has a molecular weight of 303.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]methanone is sourced from PubChem (CID 129432946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).