methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate

C29H34BrNO3Si — CID 101247392

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1
InChIInChI=1S/C29H34BrNO3Si/c1-29(2,3)35(24-11-7-5-8-12-24,25-13-9-6-10-14-25)34-23-19-26(31-20-23)27(28(32)33-4)21-15-17-22(30)18-16-21/h5-18,23,26-27,31H,19-20H2,1-4H3/t23-,26+,27-/m0/s1
InChIKeyYLTZAVCHBAJQOX-RNJDCESWSA-N
MW552.59 g/mol
LogP5.01
Rot. Bonds7

About methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate

methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate (PubChem CID 101247392) has the molecular formula C29H34BrNO3Si and a molecular weight of 552.59 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate
PubChem CID101247392
Molecular FormulaC29H34BrNO3Si
Molecular Weight552.59 g/mol
Exact Mass551.15
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1
InChIInChI=1S/C29H34BrNO3Si/c1-29(2,3)35(24-11-7-5-8-12-24,25-13-9-6-10-14-25)34-23-19-26(31-20-23)27(28(32)33-4)21-15-17-22(30)18-16-21/h5-18,23,26-27,31H,19-20H2,1-4H3/t23-,26+,27-/m0/s1
InChIKeyYLTZAVCHBAJQOX-RNJDCESWSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid
CID 174143265
[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate
CID 69334111
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171817186

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate (CID 101247392) is methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate?
The InChIKey is YLTZAVCHBAJQOX-RNJDCESWSA-N. The full InChI is InChI=1S/C29H34BrNO3Si/c1-29(2,3)35(24-11-7-5-8-12-24,25-13-9-6-10-14-25)34-23-19-26(31-20-23)27(28(32)33-4)21-15-17-22(30)18-16-21/h5-18,23,26-27,31H,19-20H2,1-4H3/t23-,26+,27-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate has a molecular weight of 552.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate is sourced from PubChem (CID 101247392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).