tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate

C18H39NO6Si — CID 22865016

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)CCO.O
InChIInChI=1S/C18H37NO5Si.H2O/c1-17(2,3)23-16(22)19-12-13(11-14(19)15(21)9-10-20)24-25(7,8)18(4,5)6;/h13-15,20-21H,9-12H2,1-8H3;1H2/t13-,14+,15-;/m1./s1
InChIKeyOQINVHGHRXZMAF-USAYTKQKSA-N
MW393.60 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate (PubChem CID 22865016) has the molecular formula C18H39NO6Si and a molecular weight of 393.60 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate
PubChem CID22865016
Molecular FormulaC18H39NO6Si
Molecular Weight393.60 g/mol
Exact Mass393.25
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)CCO.O
InChIInChI=1S/C18H37NO5Si.H2O/c1-17(2,3)23-16(22)19-12-13(11-14(19)15(21)9-10-20)24-25(7,8)18(4,5)6;/h13-15,20-21H,9-12H2,1-8H3;1H2/t13-,14+,15-;/m1./s1
InChIKeyOQINVHGHRXZMAF-USAYTKQKSA-N
XLogP2.30
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate (CID 22865016) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)CCO.O.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate?
The InChIKey is OQINVHGHRXZMAF-USAYTKQKSA-N. The full InChI is InChI=1S/C18H37NO5Si.H2O/c1-17(2,3)23-16(22)19-12-13(11-14(19)15(21)9-10-20)24-25(7,8)18(4,5)6;/h13-15,20-21H,9-12H2,1-8H3;1H2/t13-,14+,15-;/m1./s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate has a molecular weight of 393.60 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate;hydrate is sourced from PubChem (CID 22865016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).