tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate

C34H43NO6 — CID 10929775

IUPACtert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCOC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43NO6/c1-33(2,3)41-32(37)35-22-20-26(24-39-25-38-4)31(35)30(36)21-23-40-34(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,26,30-31,36H,20-25H2,1-4H3/t26-,30-,31+/m1/s1
InChIKeyRPTYCPIIFXFELK-KPNCYPGSSA-N
MW561.72 g/mol
LogP5.99
Rot. Bonds12

About tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10929775) has the molecular formula C34H43NO6 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID10929775
Molecular FormulaC34H43NO6
Molecular Weight561.72 g/mol
Exact Mass561.31
IUPAC Nametert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCOC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43NO6/c1-33(2,3)41-32(37)35-22-20-26(24-39-25-38-4)31(35)30(36)21-23-40-34(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,26,30-31,36H,20-25H2,1-4H3/t26-,30-,31+/m1/s1
InChIKeyRPTYCPIIFXFELK-KPNCYPGSSA-N
XLogP5.99
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate (CID 10929775) is tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate is COCOC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RPTYCPIIFXFELK-KPNCYPGSSA-N. The full InChI is InChI=1S/C34H43NO6/c1-33(2,3)41-32(37)35-22-20-26(24-39-25-38-4)31(35)30(36)21-23-40-34(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,26,30-31,36H,20-25H2,1-4H3/t26-,30-,31+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(1R)-1-hydroxy-3-trityloxypropyl]-3-(methoxymethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10929775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).