tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C37H41NO6 — CID 54301673

About tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 54301673) has the molecular formula C37H41NO6 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
• PubChem CID: 54301673
• Molecular Formula: C37H41NO6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.29
• IUPAC Name: tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
• SMILES: COc1cccc(C(=O)OCCc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)cc2)c1
• InChI: InChI=1S/C37H41NO6/c1-37(2,3)44-36(40)38-20-18-33(34(24-38)43-25-27-14-15-28-8-5-6-9-30(28)22-27)29-16-12-26(13-17-29)19-21-42-35(39)31-10-7-11-32(23-31)41-4/h5-17,22-23,33-34H,18-21,24-25H2,1-4H3
• InChIKey: SEQMQUVRTMFYJG-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 54301673) is tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is COc1cccc(C(=O)OCCc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)cc2)c1.

What is the InChIKey of tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?

The InChIKey is SEQMQUVRTMFYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO6/c1-37(2,3)44-36(40)38-20-18-33(34(24-38)43-25-27-14-15-28-8-5-6-9-30(28)22-27)29-16-12-26(13-17-29)19-21-42-35(39)31-10-7-11-32(23-31)41-4/h5-17,22-23,33-34H,18-21,24-25H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 54301673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).