tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate

C24H30FN3O5 — CID 167597465

About tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 167597465) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 167597465
• Molecular Formula: C24H30FN3O5
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.22
• IUPAC Name: tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
• SMILES: Cc1c(Oc2ccccc2F)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H30FN3O5/c1-16-20(32-21-10-6-5-9-18(21)25)12-11-19(28(30)31)22(16)27-13-7-8-17(15-27)14-26-23(29)33-24(2,3)4/h5-6,9-12,17H,7-8,13-15H2,1-4H3,(H,26,29)/t17-/m0/s1
• InChIKey: JGTASKMATQLGFG-KRWDZBQOSA-N
• XLogP: 5.58
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate (CID 167597465) is tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate is Cc1c(Oc2ccccc2F)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?

The InChIKey is JGTASKMATQLGFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-16-20(32-21-10-6-5-9-18(21)25)12-11-19(28(30)31)22(16)27-13-7-8-17(15-27)14-26-23(29)33-24(2,3)4/h5-6,9-12,17H,7-8,13-15H2,1-4H3,(H,26,29)/t17-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 459.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167597465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).