tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene

C29H36Cl2N4O4 — CID 143907671

About tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene

tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene (PubChem CID 143907671) has the molecular formula C29H36Cl2N4O4 and a molecular weight of 575.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene
• PubChem CID: 143907671
• Molecular Formula: C29H36Cl2N4O4
• Molecular Weight: 575.54 g/mol
• Exact Mass: 574.21
• IUPAC Name: tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene
• SMILES: C[C@H](Oc1ccc(C#N)cn1)C1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1.Clc1ccccc1Cl
• InChI: InChI=1S/C23H32N4O4.C6H4Cl2/c1-16(30-20-6-5-17(13-24)14-25-20)19-9-12-27(15-19)21(28)18-7-10-26(11-8-18)22(29)31-23(2,3)4;7-5-3-1-2-4-6(5)8/h5-6,14,16,18-19H,7-12,15H2,1-4H3;1-4H/t16-,19?;/m0./s1
• InChIKey: NCPRBHZBDDMJJG-IFWFERPOSA-N
• XLogP: 6.21
• TPSA: 95.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene?

The IUPAC name of tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene (CID 143907671) is tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene.

What is the SMILES notation for tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene?

The canonical SMILES for tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene is C[C@H](Oc1ccc(C#N)cn1)C1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C1.Clc1ccccc1Cl.

What is the InChIKey of tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene?

The InChIKey is NCPRBHZBDDMJJG-IFWFERPOSA-N. The full InChI is InChI=1S/C23H32N4O4.C6H4Cl2/c1-16(30-20-6-5-17(13-24)14-25-20)19-9-12-27(15-19)21(28)18-7-10-26(11-8-18)22(29)31-23(2,3)4;7-5-3-1-2-4-6(5)8/h5-6,14,16,18-19H,7-12,15H2,1-4H3;1-4H/t16-,19?;/m0./s1.

What are the key properties of tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene?

tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene has a molecular weight of 575.54 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(1S)-1-[(5-cyano-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;1,2-dichlorobenzene is sourced from PubChem (CID 143907671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).