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

C37H41NO7 — CID 86604407

IUPACtert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C37H41NO7/c1-37(2,3)45-36(40)38-20-19-33(34(24-38)44-25-26-9-10-27-7-5-6-8-30(27)23-26)28-11-17-32(18-12-28)42-21-22-43-35(39)29-13-15-31(41-4)16-14-29/h5-18,23,33-34H,19-22,24-25H2,1-4H3
InChIKeyZXCPVTUHINKBRK-UHFFFAOYSA-N
MW611.74 g/mol
LogP7.39
Rot. Bonds10

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

tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 86604407) has the molecular formula C37H41NO7 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID86604407
Molecular FormulaC37H41NO7
Molecular Weight611.74 g/mol
Exact Mass611.29
IUPAC Nametert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C37H41NO7/c1-37(2,3)45-36(40)38-20-19-33(34(24-38)44-25-26-9-10-27-7-5-6-8-30(27)23-26)28-11-17-32(18-12-28)42-21-22-43-35(39)29-13-15-31(41-4)16-14-29/h5-18,23,33-34H,19-22,24-25H2,1-4H3
InChIKeyZXCPVTUHINKBRK-UHFFFAOYSA-N
XLogP7.39
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 67542665
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 86604407) is tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is COc1ccc(C(=O)OCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is ZXCPVTUHINKBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO7/c1-37(2,3)45-36(40)38-20-19-33(34(24-38)44-25-26-9-10-27-7-5-6-8-30(27)23-26)28-11-17-32(18-12-28)42-21-22-43-35(39)29-13-15-31(41-4)16-14-29/h5-18,23,33-34H,19-22,24-25H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86604407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).