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

C38H43NO6 — CID 54066330

IUPACtert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCOC(=O)COCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C38H43NO6/c1-38(2,3)45-37(41)39-21-19-34(35(24-39)44-26-30-15-16-31-11-7-8-12-33(31)23-30)32-17-13-28(14-18-32)20-22-43-36(40)27-42-25-29-9-5-4-6-10-29/h4-18,23,34-35H,19-22,24-27H2,1-3H3
InChIKeyMDGBOFJKDZRHBO-UHFFFAOYSA-N
MW609.76 g/mol
LogP7.45
Rot. Bonds11

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

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate (PubChem CID 54066330) has the molecular formula C38H43NO6 and a molecular weight of 609.76 g/mol. Its IUPAC name is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
PubChem CID54066330
Molecular FormulaC38H43NO6
Molecular Weight609.76 g/mol
Exact Mass609.31
IUPAC Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCOC(=O)COCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C38H43NO6/c1-38(2,3)45-37(41)39-21-19-34(35(24-39)44-26-30-15-16-31-11-7-8-12-33(31)23-30)32-17-13-28(14-18-32)20-22-43-36(40)27-42-25-29-9-5-4-6-10-29/h4-18,23,34-35H,19-22,24-27H2,1-3H3
InChIKeyMDGBOFJKDZRHBO-UHFFFAOYSA-N
XLogP7.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate (CID 54066330) is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CCOC(=O)COCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is MDGBOFJKDZRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO6/c1-38(2,3)45-37(41)39-21-19-34(35(24-39)44-26-30-15-16-31-11-7-8-12-33(31)23-30)32-17-13-28(14-18-32)20-22-43-36(40)27-42-25-29-9-5-4-6-10-29/h4-18,23,34-35H,19-22,24-27H2,1-3H3.
What are the key properties of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[2-(2-phenylmethoxyacetyl)oxyethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54066330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).