(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid

C23H40NO4Si+ — CID 68848838

IUPAC(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)24(21(25)26)15-20(28-29(7,8)23(4,5)6)14-19(24)17-27-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3/p+1/t19-,20+,24?/m1/s1
InChIKeyLQLPHTDWHHYEIJ-HVUWCZLESA-O
MW422.66 g/mol
LogP5.66
Rot. Bonds6

About (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid

(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 68848838) has the molecular formula C23H40NO4Si+ and a molecular weight of 422.66 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID68848838
Molecular FormulaC23H40NO4Si+
Molecular Weight422.66 g/mol
Exact Mass422.27
IUPAC Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)24(21(25)26)15-20(28-29(7,8)23(4,5)6)14-19(24)17-27-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3/p+1/t19-,20+,24?/m1/s1
InChIKeyLQLPHTDWHHYEIJ-HVUWCZLESA-O
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 68850984
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl (1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67585309
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methanol
CID 68839728
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 68848838) is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is LQLPHTDWHHYEIJ-HVUWCZLESA-O. The full InChI is InChI=1S/C23H39NO4Si/c1-22(2,3)24(21(25)26)15-20(28-29(7,8)23(4,5)6)14-19(24)17-27-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3/p+1/t19-,20+,24?/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 422.66 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68848838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).