tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C23H39NO5Si — CID 11697855

IUPACtert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39NO5Si/c1-22(2,3)28-21(26)24-15-19(25)20(29-30(8,9)23(4,5)6)18(24)14-16-10-12-17(27-7)13-11-16/h10-13,18-20,25H,14-15H2,1-9H3/t18-,19+,20+/m1/s1
InChIKeyZNQDUGAVRKMRET-AABGKKOBSA-N
MW437.65 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 11697855) has the molecular formula C23H39NO5Si and a molecular weight of 437.65 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID11697855
Molecular FormulaC23H39NO5Si
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Nametert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39NO5Si/c1-22(2,3)28-21(26)24-15-19(25)20(29-30(8,9)23(4,5)6)18(24)14-16-10-12-17(27-7)13-11-16/h10-13,18-20,25H,14-15H2,1-9H3/t18-,19+,20+/m1/s1
InChIKeyZNQDUGAVRKMRET-AABGKKOBSA-N
XLogP4.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
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 (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 11697855) is tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZNQDUGAVRKMRET-AABGKKOBSA-N. The full InChI is InChI=1S/C23H39NO5Si/c1-22(2,3)28-21(26)24-15-19(25)20(29-30(8,9)23(4,5)6)18(24)14-16-10-12-17(27-7)13-11-16/h10-13,18-20,25H,14-15H2,1-9H3/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 437.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11697855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).