tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate

C24H37F2NO5Si — CID 11397598

IUPACtert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H37F2NO5Si/c1-23(2,3)32-22(29)27-14-18(31-21(28)16-12-10-9-11-13-16)19(20(25)26)17(27)15-30-33(7,8)24(4,5)6/h9-13,17-20H,14-15H2,1-8H3/t17-,18+,19-/m1/s1
InChIKeyYDOLSKYLWLBBAQ-CEXWTWQISA-N
MW485.64 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 11397598) has the molecular formula C24H37F2NO5Si and a molecular weight of 485.64 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
PubChem CID11397598
Molecular FormulaC24H37F2NO5Si
Molecular Weight485.64 g/mol
Exact Mass485.24
IUPAC Nametert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H37F2NO5Si/c1-23(2,3)32-22(29)27-14-18(31-21(28)16-12-10-9-11-13-16)19(20(25)26)17(27)15-30-33(7,8)24(4,5)6/h9-13,17-20H,14-15H2,1-8H3/t17-,18+,19-/m1/s1
InChIKeyYDOLSKYLWLBBAQ-CEXWTWQISA-N
XLogP5.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11330957
tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 11467584
(2S,4R)-1-tert-butyl 2-methyl 4-((4-(difluoromethyl)benzoyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 124201573
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 2-fluorobenzoate
CID 95787369
tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631190
(2S,4S)-1-Benzyl 2-methyl 4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
CID 59436413
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316570
(2R,4R)-tert-butyl 4-(allyloxy)-2-((1S,2S)-2-(benzyloxycarbonyl)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)propyl)pyrrolidine-1-carboxylate
CID 67316571
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68284093
(4-methoxycarbonylphenyl)methyl (5S)-2-ethyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 70300605
1-O-benzyl 2-O-methyl 4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
CID 72298608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate (CID 11397598) is tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is YDOLSKYLWLBBAQ-CEXWTWQISA-N. The full InChI is InChI=1S/C24H37F2NO5Si/c1-23(2,3)32-22(29)27-14-18(31-21(28)16-12-10-9-11-13-16)19(20(25)26)17(27)15-30-33(7,8)24(4,5)6/h9-13,17-20H,14-15H2,1-8H3/t17-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 485.64 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11397598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).