tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H31ClN2O3 — CID 178060347

About tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 178060347) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 178060347
• Molecular Formula: C25H31ClN2O3
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.20
• IUPAC Name: tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC[C@@](C)(Oc1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H31ClN2O3/c1-6-25(5,22-12-11-19(26)17-27-22)30-21-10-8-7-9-20(21)18-13-15-28(16-14-18)23(29)31-24(2,3)4/h7-13,17H,6,14-16H2,1-5H3/t25-/m1/s1
• InChIKey: APTBGAXANYRESH-RUZDIDTESA-N
• XLogP: 6.46
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 178060347) is tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@@](C)(Oc1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cn1.

What is the InChIKey of tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is APTBGAXANYRESH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-6-25(5,22-12-11-19(26)17-27-22)30-21-10-8-7-9-20(21)18-13-15-28(16-14-18)23(29)31-24(2,3)4/h7-13,17H,6,14-16H2,1-5H3/t25-/m1/s1.

What are the key properties of tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 442.99 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2R)-2-(5-chloro-2-pyridinyl)butan-2-yl]oxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 178060347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).