(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid

C23H27NO3Si — CID 87961949

IUPAC(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid
SMILESC#C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C23H27NO3Si/c1-5-18-16-19(17-24(18)22(25)26)27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-15,18-19H,16-17H2,2-4H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyCFTCIZYOJRPYIU-RTBURBONSA-N
MW393.56 g/mol
LogP3.32
Rot. Bonds4

About (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid

(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid (PubChem CID 87961949) has the molecular formula C23H27NO3Si and a molecular weight of 393.56 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid
PubChem CID87961949
Molecular FormulaC23H27NO3Si
Molecular Weight393.56 g/mol
Exact Mass393.18
IUPAC Name(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid
SMILESC#C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)O
InChIInChI=1S/C23H27NO3Si/c1-5-18-16-19(17-24(18)22(25)26)27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-15,18-19H,16-17H2,2-4H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyCFTCIZYOJRPYIU-RTBURBONSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (2R,4R)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate
CID 91299586
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780086
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 172577445
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-ynylpiperidine-1-carboxylate
CID 11812143
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413
tert-Butyl (2S,4R)-4-((tert-butyldiphenylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11144905
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23511919
(2R,3R)-3-(tert-butyldiphenylsilanoxy)-2-hydroxymethylpyrrolidine-1-carboxylic Acid Tert-Butyl Ester
CID 57974645
4-[Tert-butyl(diphenyl)silyl]oxypiperidine-1-carboxylic acid
CID 66709980
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylic acid
CID 66982308
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67033335

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid (CID 87961949) is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid is C#C[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid?
The InChIKey is CFTCIZYOJRPYIU-RTBURBONSA-N. The full InChI is InChI=1S/C23H27NO3Si/c1-5-18-16-19(17-24(18)22(25)26)27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-15,18-19H,16-17H2,2-4H3,(H,25,26)/t18-,19-/m1/s1.
What are the key properties of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid?
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid has a molecular weight of 393.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).