benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate

C20H30FNO4Si — CID 91451662

IUPACbenzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](CF)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H30FNO4Si/c1-20(2,3)27(4,5)26-14-17-11-16(12-21)18(23)22(17)19(24)25-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyBYADOQCJPNKASR-SJORKVTESA-N
MW395.55 g/mol
LogP4.53
Rot. Bonds6

About benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate

benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 91451662) has the molecular formula C20H30FNO4Si and a molecular weight of 395.55 g/mol. Its IUPAC name is benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID91451662
Molecular FormulaC20H30FNO4Si
Molecular Weight395.55 g/mol
Exact Mass395.19
IUPAC Namebenzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](CF)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H30FNO4Si/c1-20(2,3)27(4,5)26-14-17-11-16(12-21)18(23)22(17)19(24)25-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyBYADOQCJPNKASR-SJORKVTESA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
(4S,5R)-3-[(2S)-2-fluoro-3-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10826523
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
benzyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluorocyclopropane-1-carboxylate
CID 135063460
Benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
CID 163297662
benzyl (4S)-4-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177853109

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate (CID 91451662) is benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](CF)C(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is BYADOQCJPNKASR-SJORKVTESA-N. The full InChI is InChI=1S/C20H30FNO4Si/c1-20(2,3)27(4,5)26-14-17-11-16(12-21)18(23)22(17)19(24)25-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate?
benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 395.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 91451662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).