methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate

C23H36FN3O3 — CID 25478516

About methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate

methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate (PubChem CID 25478516) has the molecular formula C23H36FN3O3 and a molecular weight of 421.56 g/mol. Its IUPAC name is methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate
• PubChem CID: 25478516
• Molecular Formula: C23H36FN3O3
• Molecular Weight: 421.56 g/mol
• Exact Mass: 421.27
• IUPAC Name: methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1
• InChI: InChI=1S/C23H36FN3O3/c1-25(2)14-15-27(22(28)11-6-12-23(29)30-3)17-19-8-7-13-26(16-19)18-20-9-4-5-10-21(20)24/h4-5,9-10,19H,6-8,11-18H2,1-3H3/t19-/m0/s1
• InChIKey: JKSURTGOKNTPAJ-IBGZPJMESA-N
• XLogP: 2.77
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate (CID 25478516) is methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1.

What is the InChIKey of methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate?

The InChIKey is JKSURTGOKNTPAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36FN3O3/c1-25(2)14-15-27(22(28)11-6-12-23(29)30-3)17-19-8-7-13-26(16-19)18-20-9-4-5-10-21(20)24/h4-5,9-10,19H,6-8,11-18H2,1-3H3/t19-/m0/s1.

What are the key properties of methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate?

methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate has a molecular weight of 421.56 g/mol, XLogP of 2.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate is sourced from PubChem (CID 25478516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).