tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate

C32H45F2NO6Si — CID 67316088

IUPACtert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H45F2NO6Si/c1-31(2,3)40-30(38)35-19-25(36)18-27(35)28(41-42(7,8)32(4,5)6)26(16-22-14-23(33)17-24(34)15-22)29(37)39-20-21-12-10-9-11-13-21/h9-15,17,25-28,36H,16,18-20H2,1-8H3/t25?,26-,27?,28-/m0/s1
InChIKeyAUWSEOLOTWYEEO-JLPGKWIASA-N
MW605.80 g/mol
LogP6.63
Rot. Bonds9

About tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 67316088) has the molecular formula C32H45F2NO6Si and a molecular weight of 605.80 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID67316088
Molecular FormulaC32H45F2NO6Si
Molecular Weight605.80 g/mol
Exact Mass605.30
IUPAC Nametert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H45F2NO6Si/c1-31(2,3)40-30(38)35-19-25(36)18-27(35)28(41-42(7,8)32(4,5)6)26(16-22-14-23(33)17-24(34)15-22)29(37)39-20-21-12-10-9-11-13-21/h9-15,17,25-28,36H,16,18-20H2,1-8H3/t25?,26-,27?,28-/m0/s1
InChIKeyAUWSEOLOTWYEEO-JLPGKWIASA-N
XLogP6.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate (CID 67316088) is tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CC1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AUWSEOLOTWYEEO-JLPGKWIASA-N. The full InChI is InChI=1S/C32H45F2NO6Si/c1-31(2,3)40-30(38)35-19-25(36)18-27(35)28(41-42(7,8)32(4,5)6)26(16-22-14-23(33)17-24(34)15-22)29(37)39-20-21-12-10-9-11-13-21/h9-15,17,25-28,36H,16,18-20H2,1-8H3/t25?,26-,27?,28-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 605.80 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67316088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).