[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium

C20H23ClN3O2Pr- — CID 59946012

About [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium

[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium (PubChem CID 59946012) has the molecular formula C20H23ClN3O2Pr- and a molecular weight of 513.78 g/mol. Its IUPAC name is [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium.

Molecular Properties

• Compound Name: [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
• PubChem CID: 59946012
• Molecular Formula: C20H23ClN3O2Pr-
• Molecular Weight: 513.78 g/mol
• Exact Mass: 513.06
• IUPAC Name: [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
• SMILES: CN(c1ccc(C([NH-])=O)cc1Cl)[C@H](CN1CC[C@H](O)C1)c1ccccc1.[Pr]
• InChI: InChI=1S/C20H24ClN3O2.Pr/c1-23(18-8-7-15(20(22)26)11-17(18)21)19(14-5-3-2-4-6-14)13-24-10-9-16(25)12-24;/h2-8,11,16,19,25H,9-10,12-13H2,1H3,(H2,22,26);/p-1/t16-,19+;/m0./s1
• InChIKey: KLIYGNBEKGPQDQ-ZKKBRJJYSA-M
• XLogP: 3.78
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium?

The IUPAC name of [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium (CID 59946012) is [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium.

What is the SMILES notation for [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium?

The canonical SMILES for [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium is CN(c1ccc(C([NH-])=O)cc1Cl)[C@H](CN1CC[C@H](O)C1)c1ccccc1.[Pr].

What is the InChIKey of [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium?

The InChIKey is KLIYGNBEKGPQDQ-ZKKBRJJYSA-M. The full InChI is InChI=1S/C20H24ClN3O2.Pr/c1-23(18-8-7-15(20(22)26)11-17(18)21)19(14-5-3-2-4-6-14)13-24-10-9-16(25)12-24;/h2-8,11,16,19,25H,9-10,12-13H2,1H3,(H2,22,26);/p-1/t16-,19+;/m0./s1.

What are the key properties of [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium?

[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium has a molecular weight of 513.78 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium is sourced from PubChem (CID 59946012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).