tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate

C33H41NO5S — CID 67293901

IUPACtert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)C(C)(C)C)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41NO5S/c1-31(2,3)39-30(35)34-23-29(40(36,37)32(4,5)6)22-28(34)24-38-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3
InChIKeyFADBMVIIFXEETO-UHFFFAOYSA-N
MW563.76 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67293901) has the molecular formula C33H41NO5S and a molecular weight of 563.76 g/mol. Its IUPAC name is tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
PubChem CID67293901
Molecular FormulaC33H41NO5S
Molecular Weight563.76 g/mol
Exact Mass563.27
IUPAC Nametert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)C(C)(C)C)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41NO5S/c1-31(2,3)39-30(35)34-23-29(40(36,37)32(4,5)6)22-28(34)24-38-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3
InChIKeyFADBMVIIFXEETO-UHFFFAOYSA-N
XLogP6.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 67293901) is tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)C(C)(C)C)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FADBMVIIFXEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5S/c1-31(2,3)39-30(35)34-23-29(40(36,37)32(4,5)6)22-28(34)24-38-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3.
What are the key properties of tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 563.76 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butylsulfonyl-2-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67293901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).