2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C25H38FN5O5 — CID 68708167

About 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68708167) has the molecular formula C25H38FN5O5 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68708167
• Molecular Formula: C25H38FN5O5
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.29
• IUPAC Name: 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CNC[C@H](CN1CCCCC1=O)NC(=O)N1CCC[C@@H](C(OCCNC(=O)O)c2cccc(F)c2)C1
• InChI: InChI=1S/C25H38FN5O5/c1-27-15-21(17-30-11-3-2-9-22(30)32)29-24(33)31-12-5-7-19(16-31)23(36-13-10-28-25(34)35)18-6-4-8-20(26)14-18/h4,6,8,14,19,21,23,27-28H,2-3,5,7,9-13,15-17H2,1H3,(H,29,33)(H,34,35)/t19-,21-,23?/m1/s1
• InChIKey: CZSHVWWZJUHHQW-CKALXEAQSA-N
• XLogP: 2.17
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68708167) is 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CNC[C@H](CN1CCCCC1=O)NC(=O)N1CCC[C@@H](C(OCCNC(=O)O)c2cccc(F)c2)C1.

What is the InChIKey of 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The InChIKey is CZSHVWWZJUHHQW-CKALXEAQSA-N. The full InChI is InChI=1S/C25H38FN5O5/c1-27-15-21(17-30-11-3-2-9-22(30)32)29-24(33)31-12-5-7-19(16-31)23(36-13-10-28-25(34)35)18-6-4-8-20(26)14-18/h4,6,8,14,19,21,23,27-28H,2-3,5,7,9-13,15-17H2,1H3,(H,29,33)(H,34,35)/t19-,21-,23?/m1/s1.

What are the key properties of 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 507.61 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorophenyl)-[(3R)-1-[[(2R)-1-(methylamino)-3-(2-oxopiperidin-1-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68708167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).