tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate

C29H31NO3S — CID 70301530

IUPACtert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)26(31)25-19-24(20-30-25)34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,19-20H2,1-3H3
InChIKeyDECTWSXAQJGUDE-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate

tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate (PubChem CID 70301530) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate
PubChem CID70301530
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)26(31)25-19-24(20-30-25)34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,19-20H2,1-3H3
InChIKeyDECTWSXAQJGUDE-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate?
The IUPAC name of tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate (CID 70301530) is tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate is CC(C)(C)OC(=O)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1.
What is the InChIKey of tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate?
The InChIKey is DECTWSXAQJGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-28(2,3)33-27(32)26(31)25-19-24(20-30-25)34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate?
tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate has a molecular weight of 473.64 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate is sourced from PubChem (CID 70301530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).