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

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Related Compounds

methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604667
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13486977
5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 23333131
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 59810192

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).