[(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate

C26H28FN3O5 — CID 10624595

About [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate

[(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 10624595) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 10624595
• Molecular Formula: C26H28FN3O5
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.20
• IUPAC Name: [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: O=C(Nc1ccc2c(c1)OCO2)O[C@H]1CCCC[C@@H]1N1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C26H28FN3O5/c27-17-5-7-19-23(13-17)35-29-25(19)16-9-11-30(12-10-16)20-3-1-2-4-21(20)34-26(31)28-18-6-8-22-24(14-18)33-15-32-22/h5-8,13-14,16,20-21H,1-4,9-12,15H2,(H,28,31)/t20-,21-/m0/s1
• InChIKey: NFBPEPBSKBUPCH-SFTDATJTSA-N
• XLogP: 5.43
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 10624595) is [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate.

What is the SMILES notation for [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate?

The canonical SMILES for [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)O[C@H]1CCCC[C@@H]1N1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate?

The InChIKey is NFBPEPBSKBUPCH-SFTDATJTSA-N. The full InChI is InChI=1S/C26H28FN3O5/c27-17-5-7-19-23(13-17)35-29-25(19)16-9-11-30(12-10-16)20-3-1-2-4-21(20)34-26(31)28-18-6-8-22-24(14-18)33-15-32-22/h5-8,13-14,16,20-21H,1-4,9-12,15H2,(H,28,31)/t20-,21-/m0/s1.

What are the key properties of [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate?

[(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 481.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 10624595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).