tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate

C17H23NO4S — CID 171972607

IUPACtert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-9-5-8-15(18)12-10-13-6-4-7-14(11-12)23(13,20)21/h5,8-10,13-14H,4,6-7,11H2,1-3H3
InChIKeyAPELWJYUJJTNAD-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate

tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate (PubChem CID 171972607) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
PubChem CID171972607
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-9-5-8-15(18)12-10-13-6-4-7-14(11-12)23(13,20)21/h5,8-10,13-14H,4,6-7,11H2,1-3H3
InChIKeyAPELWJYUJJTNAD-UHFFFAOYSA-N
XLogP3.39
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
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tert-butyl 2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrole-1-carboxylate
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tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate (CID 171972607) is tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The InChIKey is APELWJYUJJTNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)22-16(19)18-9-5-8-15(18)12-10-13-6-4-7-14(11-12)23(13,20)21/h5,8-10,13-14H,4,6-7,11H2,1-3H3.
What are the key properties of tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 171972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).