(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one

C21H34FNO2Si — CID 101170043

IUPAC(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one
SMILESCC(C)[Si](OC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C21H34FNO2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19-12-20(22)21(24)23(19)13-18-10-8-7-9-11-18/h7-11,15-17,19-20H,12-14H2,1-6H3/t19-,20+/m0/s1
InChIKeyISIVYLHXTZWWDL-VQTJNVASSA-N
MW379.59 g/mol
LogP5.32
Rot. Bonds8

About (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one

(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one (PubChem CID 101170043) has the molecular formula C21H34FNO2Si and a molecular weight of 379.59 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one
PubChem CID101170043
Molecular FormulaC21H34FNO2Si
Molecular Weight379.59 g/mol
Exact Mass379.23
IUPAC Name(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one
SMILESCC(C)[Si](OC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C21H34FNO2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19-12-20(22)21(24)23(19)13-18-10-8-7-9-11-18/h7-11,15-17,19-20H,12-14H2,1-6H3/t19-,20+/m0/s1
InChIKeyISIVYLHXTZWWDL-VQTJNVASSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R*,4S*,5R*)-5-allyl-1-benzyl-3,4-bis(tert-butyldimethylsilyloxy)-2-pyrrolidinone
CID 10412681
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 18464463
(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
1-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
CID 19822513
(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 54444544
1-((S)-alpha-methylbenzyl)-3-(4-fluorophenylmethyl)-3-(2-(t-butyldimethylsilyloxy)ethyl)-2-oxopyrrolidine
CID 54444545
1-((R)-alpha-methylbenzyl)-3-(4-fluorophenylmethyl)-3-(2-(t-butyldimethylsilyloxy)ethyl)-2-oxopyrrolidine
CID 54444546
(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
CID 67931363
(4S,5R)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
CID 67931368
2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide
CID 90059638
3-Fluoro-4-(2-hydroxyethyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 143715118

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one (CID 101170043) is (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one is CC(C)[Si](OC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one?
The InChIKey is ISIVYLHXTZWWDL-VQTJNVASSA-N. The full InChI is InChI=1S/C21H34FNO2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19-12-20(22)21(24)23(19)13-18-10-8-7-9-11-18/h7-11,15-17,19-20H,12-14H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one?
(3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one has a molecular weight of 379.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3-fluoro-5-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 101170043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).