2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride

C18H25Cl3N2O2 — CID 67916658

About 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 67916658) has the molecular formula C18H25Cl3N2O2 and a molecular weight of 407.77 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
• PubChem CID: 67916658
• Molecular Formula: C18H25Cl3N2O2
• Molecular Weight: 407.77 g/mol
• Exact Mass: 406.10
• IUPAC Name: 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
• SMILES: Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)[C@H]1CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O2.ClH/c19-14-6-5-13(10-15(14)20)11-18(24)22-9-3-4-17(23)16(22)12-21-7-1-2-8-21;/h5-6,10,16-17,23H,1-4,7-9,11-12H2;1H/t16-,17-;/m1./s1
• InChIKey: JUGAGIQZNVZARP-GBNZRNLASA-N
• XLogP: 3.41
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.77
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?

The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (CID 67916658) is 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@@H](O)[C@H]1CN1CCCC1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?

The InChIKey is JUGAGIQZNVZARP-GBNZRNLASA-N. The full InChI is InChI=1S/C18H24Cl2N2O2.ClH/c19-14-6-5-13(10-15(14)20)11-18(24)22-9-3-4-17(23)16(22)12-21-7-1-2-8-21;/h5-6,10,16-17,23H,1-4,7-9,11-12H2;1H/t16-,17-;/m1./s1.

What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?

2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 407.77 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 67916658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).