tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate

C36H41NO5 — CID 54214747

IUPACtert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1c(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(CCOc3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C36H41NO5/c1-36(2,3)42-35(38)37-22-20-31(28-16-14-26(15-17-28)21-23-40-30-11-6-5-7-12-30)33(24-37)41-25-29-19-18-27-10-8-9-13-32(27)34(29)39-4/h5-19,31,33H,20-25H2,1-4H3
InChIKeyPYJPIRJFBVPUBP-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.78
Rot. Bonds9

About tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate

tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate (PubChem CID 54214747) has the molecular formula C36H41NO5 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
PubChem CID54214747
Molecular FormulaC36H41NO5
Molecular Weight567.73 g/mol
Exact Mass567.30
IUPAC Nametert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1c(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(CCOc3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C36H41NO5/c1-36(2,3)42-35(38)37-22-20-31(28-16-14-26(15-17-28)21-23-40-30-11-6-5-7-12-30)33(24-37)41-25-29-19-18-27-10-8-9-13-32(27)34(29)39-4/h5-19,31,33H,20-25H2,1-4H3
InChIKeyPYJPIRJFBVPUBP-UHFFFAOYSA-N
XLogP7.78
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-(2-hydroxyethyl)phenyl]-3-[(1-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 91308798
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 91322053
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate
CID 54164264
4-(4-fluorophenyl)-3-[(1-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 22127874
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate (CID 54214747) is tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate is COc1c(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(CCOc3ccccc3)cc2)ccc2ccccc12.
What is the InChIKey of tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is PYJPIRJFBVPUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO5/c1-36(2,3)42-35(38)37-22-20-31(28-16-14-26(15-17-28)21-23-40-30-11-6-5-7-12-30)33(24-37)41-25-29-19-18-27-10-8-9-13-32(27)34(29)39-4/h5-19,31,33H,20-25H2,1-4H3.
What are the key properties of tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54214747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).