tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate

C31H37NO4 — CID 176797370

IUPACtert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO)C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37NO4/c1-23-24(21-33)20-28(32(23)29(34)36-30(2,3)4)22-35-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28,33H,20-22H2,1-4H3/t23-,24-,28+/m0/s1
InChIKeyZZABLFFPHDRTQF-IBGGVINMSA-N
MW487.64 g/mol
LogP6.00
Rot. Bonds7

About tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 176797370) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate
PubChem CID176797370
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Nametert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO)C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37NO4/c1-23-24(21-33)20-28(32(23)29(34)36-30(2,3)4)22-35-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28,33H,20-22H2,1-4H3/t23-,24-,28+/m0/s1
InChIKeyZZABLFFPHDRTQF-IBGGVINMSA-N
XLogP6.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456700
tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456703
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456650
tert-butyl (2S,3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456651
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456748
tert-butyl (2S,3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456866
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456672
tert-butyl (2S,3R,4S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456674
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456720
tert-butyl (2R,3S,4R)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate
CID 44456747
tert-butyl (2S,3S,4R)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 44456867
tert-butyl (2S,3S,4R)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 44456896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 176797370) is tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate is C[C@H]1[C@H](CO)C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZZABLFFPHDRTQF-IBGGVINMSA-N. The full InChI is InChI=1S/C31H37NO4/c1-23-24(21-33)20-28(32(23)29(34)36-30(2,3)4)22-35-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28,33H,20-22H2,1-4H3/t23-,24-,28+/m0/s1.
What are the key properties of tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176797370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).