tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate

C23H33NO8 — CID 10623473

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H33NO8/c1-23(2,3)32-22(28)24-10-14(25)9-15(24)18(26)17-19(27)16-12-30-21(31-16)20(17)29-11-13-7-5-4-6-8-13/h4-8,14-21,25-27H,9-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m1/s1
InChIKeyYPNYETOULCEFPA-SHFIKRAWSA-N
MW451.52 g/mol
LogP1.04
Rot. Bonds5

About tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 10623473) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID10623473
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H33NO8/c1-23(2,3)32-22(28)24-10-14(25)9-15(24)18(26)17-19(27)16-12-30-21(31-16)20(17)29-11-13-7-5-4-6-8-13/h4-8,14-21,25-27H,9-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m1/s1
InChIKeyYPNYETOULCEFPA-SHFIKRAWSA-N
XLogP1.04
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate (CID 10623473) is tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YPNYETOULCEFPA-SHFIKRAWSA-N. The full InChI is InChI=1S/C23H33NO8/c1-23(2,3)32-22(28)24-10-14(25)9-15(24)18(26)17-19(27)16-12-30-21(31-16)20(17)29-11-13-7-5-4-6-8-13/h4-8,14-21,25-27H,9-12H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10623473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).