(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one

C21H32N2O3 — CID 132600949

IUPAC(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
SMILESCC1(C)CCCC(C)(C)N1OC1C[C@@H](CO)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H32N2O3/c1-20(2)11-8-12-21(3,4)23(20)26-18-13-17(15-24)22(19(18)25)14-16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyRFUBSFHHYHDUPI-ZENAZSQFSA-N
MW360.50 g/mol
LogP3.12
Rot. Bonds5

About (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one

(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one (PubChem CID 132600949) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
PubChem CID132600949
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
SMILESCC1(C)CCCC(C)(C)N1OC1C[C@@H](CO)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H32N2O3/c1-20(2)11-8-12-21(3,4)23(20)26-18-13-17(15-24)22(19(18)25)14-16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3/t17-,18?/m0/s1
InChIKeyRFUBSFHHYHDUPI-ZENAZSQFSA-N
XLogP3.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 18641378
(5S)-5-[(1S)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 18641390
(5S)-1-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
CID 132600950
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-3-phenylprop-2-enyl]-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
CID 162416172
(3S,5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
CID 168330493
(3R,5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one
CID 168330495
(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988502
3-Hydroxy-3-(2-isoxazolidinylmethyl)-1-(3-methylbenzyl)-2-piperidinone
CID 45227173
(3R,4R)-1-benzyl-4-(hydroxymethyl)-3-methoxy-8-(3-methylbutanoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 132465863
(2S)-1-[3-(N-benzyl-N-methylcarbamoyl)propanoyl]pyrrolidine-2-methanol
CID 15660873
(1RS)-1-[(2S)-1-[3-(N-benzyl-N-methylcarbamoyl)propanoyl]pyrrolidin-2-yl]-propan-1-ol
CID 15660996
(5S)-1-benzhydryl-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one
CID 18641383

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one (CID 132600949) is (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one is CC1(C)CCCC(C)(C)N1OC1C[C@@H](CO)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one?
The InChIKey is RFUBSFHHYHDUPI-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2)11-8-12-21(3,4)23(20)26-18-13-17(15-24)22(19(18)25)14-16-9-6-5-7-10-16/h5-7,9-10,17-18,24H,8,11-15H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one?
(5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one has a molecular weight of 360.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-5-(hydroxymethyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxypyrrolidin-2-one is sourced from PubChem (CID 132600949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).