3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid

C18H21NO3S2 — CID 43829190

IUPAC3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid
SMILESO=C(O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C21SCCS1
InChIInChI=1S/C18H21NO3S2/c20-16(12-4-2-1-3-5-12)19-10-14-8-13(17(21)22)9-15(11-19)18(14)23-6-7-24-18/h1-5,13-15H,6-11H2,(H,21,22)
InChIKeyXBKITIZLYLPFQQ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.05
Rot. Bonds2

About 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid

3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid (PubChem CID 43829190) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid.

Molecular Properties

Compound Name3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid
PubChem CID43829190
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid
SMILESO=C(O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C21SCCS1
InChIInChI=1S/C18H21NO3S2/c20-16(12-4-2-1-3-5-12)19-10-14-8-13(17(21)22)9-15(11-19)18(14)23-6-7-24-18/h1-5,13-15H,6-11H2,(H,21,22)
InChIKeyXBKITIZLYLPFQQ-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid?
The IUPAC name of 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid (CID 43829190) is 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid.
What is the SMILES notation for 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid?
The canonical SMILES for 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid is O=C(O)C1CC2CN(C(=O)c3ccccc3)CC(C1)C21SCCS1.
What is the InChIKey of 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid?
The InChIKey is XBKITIZLYLPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c20-16(12-4-2-1-3-5-12)19-10-14-8-13(17(21)22)9-15(11-19)18(14)23-6-7-24-18/h1-5,13-15H,6-11H2,(H,21,22).
What are the key properties of 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid?
3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid is sourced from PubChem (CID 43829190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).