(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate

C21H41NO5Si — CID 68850984

IUPAC(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C21H41NO5Si/c1-19(2,3)17(23)26-14-15-12-16(27-28(10,11)21(7,8)9)13-22(15,18(24)25)20(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+,22?/m1/s1
InChIKeyRSPKQSAZCBANTC-JWQBTQOVSA-N
MW415.65 g/mol
LogP3.70
Rot. Bonds4

About (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate

(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 68850984) has the molecular formula C21H41NO5Si and a molecular weight of 415.65 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID68850984
Molecular FormulaC21H41NO5Si
Molecular Weight415.65 g/mol
Exact Mass415.28
IUPAC Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C21H41NO5Si/c1-19(2,3)17(23)26-14-15-12-16(27-28(10,11)21(7,8)9)13-22(15,18(24)25)20(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+,22?/m1/s1
InChIKeyRSPKQSAZCBANTC-JWQBTQOVSA-N
XLogP3.70
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 68850984) is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)C(=O)OC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is RSPKQSAZCBANTC-JWQBTQOVSA-N. The full InChI is InChI=1S/C21H41NO5Si/c1-19(2,3)17(23)26-14-15-12-16(27-28(10,11)21(7,8)9)13-22(15,18(24)25)20(4,5)6/h15-16H,12-14H2,1-11H3/t15-,16+,22?/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 415.65 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68850984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).