1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one

C20H22FNO3 — CID 50983338

IUPAC1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H22FNO3/c21-16-8-6-15(7-9-16)18-10-12-22(14-19(18)23)20(24)11-13-25-17-4-2-1-3-5-17/h1-9,18-19,23H,10-14H2/t18-,19+/m0/s1
InChIKeyIPVMVCGUHJQVRN-RBUKOAKNSA-N
MW343.40 g/mol
LogP2.97
Rot. Bonds5

About 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one

1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 50983338) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID50983338
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H22FNO3/c21-16-8-6-15(7-9-16)18-10-12-22(14-19(18)23)20(24)11-13-25-17-4-2-1-3-5-17/h1-9,18-19,23H,10-14H2/t18-,19+/m0/s1
InChIKeyIPVMVCGUHJQVRN-RBUKOAKNSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[4-(4-fluorophenyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 44765669
3-hydroxy-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylic acid
CID 22127935
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
1-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55966112
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
1-[2-(4-fluorophenyl)morpholin-4-yl]-4-phenoxybutan-1-one
CID 110326763
3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110441101
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one (CID 50983338) is 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is IPVMVCGUHJQVRN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-16-8-6-15(7-9-16)18-10-12-22(14-19(18)23)20(24)11-13-25-17-4-2-1-3-5-17/h1-9,18-19,23H,10-14H2/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one?
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 343.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 50983338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).