ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid

C23H32FN3O4 — CID 66722196

About ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid

ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid (PubChem CID 66722196) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid
• PubChem CID: 66722196
• Molecular Formula: C23H32FN3O4
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.24
• IUPAC Name: ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid
• SMILES: CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1
• InChI: InChI=1S/C23H32FN3O4/c1-2-26(22(30)31)17-6-9-20(19(24)14-17)25-12-3-10-23(15-25)11-13-27(21(23)29)16-4-7-18(28)8-5-16/h6,9,14,16,18,28H,2-5,7-8,10-13,15H2,1H3,(H,30,31)/t16?,18?,23-/m0/s1
• InChIKey: MXLVTEDMQUESMD-KOBHVQJXSA-N
• XLogP: 3.45
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid?

The IUPAC name of ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid (CID 66722196) is ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid.

What is the SMILES notation for ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid?

The canonical SMILES for ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid is CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1.

What is the InChIKey of ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid?

The InChIKey is MXLVTEDMQUESMD-KOBHVQJXSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-2-26(22(30)31)17-6-9-20(19(24)14-17)25-12-3-10-23(15-25)11-13-27(21(23)29)16-4-7-18(28)8-5-16/h6,9,14,16,18,28H,2-5,7-8,10-13,15H2,1H3,(H,30,31)/t16?,18?,23-/m0/s1.

What are the key properties of ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid?

ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid has a molecular weight of 433.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid is sourced from PubChem (CID 66722196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).