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

C36H39NO5 — CID 67542665

IUPACtert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H39NO5/c1-5-40-34(38)31-15-9-13-29(22-31)28-12-8-14-30(21-28)32-18-19-37(35(39)42-36(2,3)4)23-33(32)41-24-25-16-17-26-10-6-7-11-27(26)20-25/h6-17,20-22,32-33H,5,18-19,23-24H2,1-4H3
InChIKeyXTGAGMPIAXCPDI-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.99
Rot. Bonds7

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

tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 67542665) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID67542665
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Nametert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H39NO5/c1-5-40-34(38)31-15-9-13-29(22-31)28-12-8-14-30(21-28)32-18-19-37(35(39)42-36(2,3)4)23-33(32)41-24-25-16-17-26-10-6-7-11-27(26)20-25/h6-17,20-22,32-33H,5,18-19,23-24H2,1-4H3
InChIKeyXTGAGMPIAXCPDI-UHFFFAOYSA-N
XLogP7.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 86604453
2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54231976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 67542665) is tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is CCOC(=O)c1cccc(-c2cccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is XTGAGMPIAXCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO5/c1-5-40-34(38)31-15-9-13-29(22-31)28-12-8-14-30(21-28)32-18-19-37(35(39)42-36(2,3)4)23-33(32)41-24-25-16-17-26-10-6-7-11-27(26)20-25/h6-17,20-22,32-33H,5,18-19,23-24H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 67542665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).