2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H23F3N2O6S — CID 155851762

About 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155851762) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155851762
• Molecular Formula: C18H23F3N2O6S
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.12
• IUPAC Name: 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(C1)OCCC2CCOc1ccccn1
• InChI: InChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,14-4-5-14)18-11-16(12-18)13(7-10-22-16)6-9-21-15-3-1-2-8-17-15;3-2(4,5)1(6)7/h1-3,8,13-14H,4-7,9-12H2;(H,6,7)
• InChIKey: GLGBOCFYXMLLCD-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155851762) is 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(C1)OCCC2CCOc1ccccn1.

What is the InChIKey of 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is GLGBOCFYXMLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,14-4-5-14)18-11-16(12-18)13(7-10-22-16)6-9-21-15-3-1-2-8-17-15;3-2(4,5)1(6)7/h1-3,8,13-14H,4-7,9-12H2;(H,6,7).

What are the key properties of 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).