2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid

C28H33NO3Si — CID 174143265

IUPAC2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)[Si](O[C@H]1CN[C@H](Cc2ccccc2C(=O)O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-23-19-22(29-20-23)18-21-12-10-11-17-26(21)27(30)31/h4-17,22-23,29H,18-20H2,1-3H3,(H,30,31)/t22-,23-/m1/s1
InChIKeyVKFIEILQEQHQLW-DHIUTWEWSA-N
MW459.66 g/mol
LogP4.23
Rot. Bonds7

About 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid

2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 174143265) has the molecular formula C28H33NO3Si and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid
PubChem CID174143265
Molecular FormulaC28H33NO3Si
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)[Si](O[C@H]1CN[C@H](Cc2ccccc2C(=O)O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-23-19-22(29-20-23)18-21-12-10-11-17-26(21)27(30)31/h4-17,22-23,29H,18-20H2,1-3H3,(H,30,31)/t22-,23-/m1/s1
InChIKeyVKFIEILQEQHQLW-DHIUTWEWSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 46177944
methyl (2S)-2-(4-bromophenyl)-2-[(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]acetate
CID 101247392
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid (CID 174143265) is 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid is CC(C)(C)[Si](O[C@H]1CN[C@H](Cc2ccccc2C(=O)O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is VKFIEILQEQHQLW-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H33NO3Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-23-19-22(29-20-23)18-21-12-10-11-17-26(21)27(30)31/h4-17,22-23,29H,18-20H2,1-3H3,(H,30,31)/t22-,23-/m1/s1.
What are the key properties of 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid?
2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 459.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174143265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).