methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C20H23NO4S — CID 23333096

IUPACmethyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(S(=O)C(C)(C)C)cc3)ccc21
InChIInChI=1S/C20H23NO4S/c1-20(2,3)26(24)14-7-5-13(6-8-14)18(22)17-10-9-16-15(19(23)25-4)11-12-21(16)17/h5-10,15H,11-12H2,1-4H3
InChIKeyFJMOYYKJKWGFOA-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.29
Rot. Bonds4

About methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 23333096) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID23333096
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3ccc(S(=O)C(C)(C)C)cc3)ccc21
InChIInChI=1S/C20H23NO4S/c1-20(2,3)26(24)14-7-5-13(6-8-14)18(22)17-10-9-16-15(19(23)25-4)11-12-21(16)17/h5-10,15H,11-12H2,1-4H3
InChIKeyFJMOYYKJKWGFOA-UHFFFAOYSA-N
XLogP3.29
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 23333096) is methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c(C(=O)c3ccc(S(=O)C(C)(C)C)cc3)ccc21.
What is the InChIKey of methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is FJMOYYKJKWGFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)26(24)14-7-5-13(6-8-14)18(22)17-10-9-16-15(19(23)25-4)11-12-21(16)17/h5-10,15H,11-12H2,1-4H3.
What are the key properties of methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 23333096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).