tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate

C19H39NO6Si — CID 10971503

IUPACtert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@@H](O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39NO6Si/c1-18(2,3)26-17(24)20-12-14(22)16(23)15(20)13(21)10-9-11-25-27(7,8)19(4,5)6/h13-16,21-23H,9-12H2,1-8H3/t13-,14-,15+,16-/m0/s1
InChIKeyKPOGZIVQHDBTEN-JONQDZQNSA-N
MW405.61 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 10971503) has the molecular formula C19H39NO6Si and a molecular weight of 405.61 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID10971503
Molecular FormulaC19H39NO6Si
Molecular Weight405.61 g/mol
Exact Mass405.25
IUPAC Nametert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@@H](O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39NO6Si/c1-18(2,3)26-17(24)20-12-14(22)16(23)15(20)13(21)10-9-11-25-27(7,8)19(4,5)6/h13-16,21-23H,9-12H2,1-8H3/t13-,14-,15+,16-/m0/s1
InChIKeyKPOGZIVQHDBTEN-JONQDZQNSA-N
XLogP2.49
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11078078
tert-butyl (2R,4S)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66962096
1,1-Dimethylethyl (2R,3S)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-(hydroxymethyl)-1-pyrrolidinecarboxylate
CID 10925602
(2R,3R)-3-(tert-Butyldimethylsilanyloxy)-2-hydroxymethylpyrrolidine-1-carboxylic acid tert-butyl ester
CID 11012982
(2R,3S)-tert-butyl 2-((tert-butyldimethylsilyloxy)methyl)-3-hydroxypyrrolidine-1-carboxylate
CID 14462925
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 16731516
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1S)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16731517
(2R,3R)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732286
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732287
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73314305
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 91048246
tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 10971503) is tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@@H](O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is KPOGZIVQHDBTEN-JONQDZQNSA-N. The full InChI is InChI=1S/C19H39NO6Si/c1-18(2,3)26-17(24)20-12-14(22)16(23)15(20)13(21)10-9-11-25-27(7,8)19(4,5)6/h13-16,21-23H,9-12H2,1-8H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 405.61 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10971503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).