[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H37ClN2O5S — CID 58932380

About [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58932380) has the molecular formula C26H37ClN2O5S and a molecular weight of 525.11 g/mol. Its IUPAC name is [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58932380
• Molecular Formula: C26H37ClN2O5S
• Molecular Weight: 525.11 g/mol
• Exact Mass: 524.21
• IUPAC Name: [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC[C@@H]1CCC[C@H](C2(OC(=O)N3C4CCC3CC(O)(CC)C4)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H37ClN2O5S/c1-3-19-6-5-7-23(29(19)35(32,33)22-12-8-18(27)9-13-22)26(14-15-26)34-24(30)28-20-10-11-21(28)17-25(31,4-2)16-20/h8-9,12-13,19-21,23,31H,3-7,10-11,14-17H2,1-2H3/t19-,20?,21?,23-,25?/m1/s1
• InChIKey: ZXPDDEQQNTXWMC-LDMAIVAOSA-N
• XLogP: 5.10
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58932380) is [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC[C@@H]1CCC[C@H](C2(OC(=O)N3C4CCC3CC(O)(CC)C4)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZXPDDEQQNTXWMC-LDMAIVAOSA-N. The full InChI is InChI=1S/C26H37ClN2O5S/c1-3-19-6-5-7-23(29(19)35(32,33)22-12-8-18(27)9-13-22)26(14-15-26)34-24(30)28-20-10-11-21(28)17-25(31,4-2)16-20/h8-9,12-13,19-21,23,31H,3-7,10-11,14-17H2,1-2H3/t19-,20?,21?,23-,25?/m1/s1.

What are the key properties of [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 525.11 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58932380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).