[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C19H27FN2O3 — CID 124954055

IUPAC[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H27FN2O3/c1-21(12-15-2-4-17(20)5-3-15)13-19(24)8-9-22(14-19)18(23)16-6-10-25-11-7-16/h2-5,16,24H,6-14H2,1H3/t19-/m0/s1
InChIKeyDZSOWPYOWAYPTK-IBGZPJMESA-N
MW350.43 g/mol
LogP1.65
Rot. Bonds5

About [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 124954055) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID124954055
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1
InChIInChI=1S/C19H27FN2O3/c1-21(12-15-2-4-17(20)5-3-15)13-19(24)8-9-22(14-19)18(23)16-6-10-25-11-7-16/h2-5,16,24H,6-14H2,1H3/t19-/m0/s1
InChIKeyDZSOWPYOWAYPTK-IBGZPJMESA-N
XLogP1.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-piperidinone
CID 45237305
1-(2,3-Difluorobenzyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone
CID 45244753
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone
CID 45245093
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56711070
1-(2-Fluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56715410
N-benzyl-3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N-methylpropanamide
CID 72891812
1-(2-fluorobenzyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide
CID 72931756
1-{4-[4-(Hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-YL]piperidin-1-YL}ethan-1-one
CID 91921235
1-{4-[(3S,4S)-4-(hydroxymethyl)-1-(2,4,5-trifluorobenzyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921238
1-{4-[(3S,4S)-1-(2,3-difluorobenzyl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921242
1-[8-(4-Fluorobenzyl)-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91925035

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 124954055) is [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone is CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1.
What is the InChIKey of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is DZSOWPYOWAYPTK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-21(12-15-2-4-17(20)5-3-15)13-19(24)8-9-22(14-19)18(23)16-6-10-25-11-7-16/h2-5,16,24H,6-14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 350.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 124954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).