tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate

C17H19NO3S — CID 58817483

IUPACtert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1c1cc2ccccc2s1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)21-16(20)18-12(8-9-15(18)19)14-10-11-6-4-5-7-13(11)22-14/h4-7,10,12H,8-9H2,1-3H3
InChIKeyKAGCHDHUABLFGS-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 58817483) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate
PubChem CID58817483
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nametert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1c1cc2ccccc2s1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)21-16(20)18-12(8-9-15(18)19)14-10-11-6-4-5-7-13(11)22-14/h4-7,10,12H,8-9H2,1-3H3
InChIKeyKAGCHDHUABLFGS-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
CID 12056204
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
CID 91185816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate (CID 58817483) is tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1c1cc2ccccc2s1.
What is the InChIKey of tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is KAGCHDHUABLFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,3)21-16(20)18-12(8-9-15(18)19)14-10-11-6-4-5-7-13(11)22-14/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzothiophen-2-yl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 58817483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).