methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate

C25H38ClFN4O5 — CID 24812373

About methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate (PubChem CID 24812373) has the molecular formula C25H38ClFN4O5 and a molecular weight of 529.05 g/mol. Its IUPAC name is methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate
• PubChem CID: 24812373
• Molecular Formula: C25H38ClFN4O5
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.25
• IUPAC Name: methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate
• SMILES: COC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)C1CCCN(C(=O)NC[C@H](N)CC2CCCOC2)C1
• InChI: InChI=1S/C25H38ClFN4O5/c1-34-25(33)29-6-9-36-23(19-11-20(26)13-21(27)12-19)18-5-2-7-31(15-18)24(32)30-14-22(28)10-17-4-3-8-35-16-17/h11-13,17-18,22-23H,2-10,14-16,28H2,1H3,(H,29,33)(H,30,32)/t17?,18?,22-,23-/m1/s1
• InChIKey: LQGDJZDRZUJXPO-VPLHRKNASA-N
• XLogP: 3.46
• TPSA: 115.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate (CID 24812373) is methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)C1CCCN(C(=O)NC[C@H](N)CC2CCCOC2)C1.

What is the InChIKey of methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate?

The InChIKey is LQGDJZDRZUJXPO-VPLHRKNASA-N. The full InChI is InChI=1S/C25H38ClFN4O5/c1-34-25(33)29-6-9-36-23(19-11-20(26)13-21(27)12-19)18-5-2-7-31(15-18)24(32)30-14-22(28)10-17-4-3-8-35-16-17/h11-13,17-18,22-23H,2-10,14-16,28H2,1H3,(H,29,33)(H,30,32)/t17?,18?,22-,23-/m1/s1.

What are the key properties of methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate?

methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate has a molecular weight of 529.05 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 24812373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).