tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride

C37H47ClN2O2 — CID 161199294

IUPACtert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
SMILESCc1ccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1.Cc1ccc2c(C3CCNCC3)cccc2c1.Cl
InChIInChI=1S/C21H27NO2.C16H19N.ClH/c1-15-8-9-19-17(14-15)6-5-7-18(19)16-10-12-22(13-11-16)20(23)24-21(2,3)4;1-12-5-6-16-14(11-12)3-2-4-15(16)13-7-9-17-10-8-13;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13,17H,7-10H2,1H3;1H
InChIKeyXLHBBVGSPOMEFT-UHFFFAOYSA-N
MW587.25 g/mol
LogP9.30
Rot. Bonds2

About tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride

tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride (PubChem CID 161199294) has the molecular formula C37H47ClN2O2 and a molecular weight of 587.25 g/mol. Its IUPAC name is tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
PubChem CID161199294
Molecular FormulaC37H47ClN2O2
Molecular Weight587.25 g/mol
Exact Mass586.33
IUPAC Nametert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
SMILESCc1ccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1.Cc1ccc2c(C3CCNCC3)cccc2c1.Cl
InChIInChI=1S/C21H27NO2.C16H19N.ClH/c1-15-8-9-19-17(14-15)6-5-7-18(19)16-10-12-22(13-11-16)20(23)24-21(2,3)4;1-12-5-6-16-14(11-12)3-2-4-15(16)13-7-9-17-10-8-13;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13,17H,7-10H2,1H3;1H
InChIKeyXLHBBVGSPOMEFT-UHFFFAOYSA-N
XLogP9.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.25
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride
CID 162194135
tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-(2-oxo-1,3-dihydroindol-4-yl)piperidine-1-carboxylate
CID 166132108
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride?
The IUPAC name of tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride (CID 161199294) is tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride is Cc1ccc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1.Cc1ccc2c(C3CCNCC3)cccc2c1.Cl.
What is the InChIKey of tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride?
The InChIKey is XLHBBVGSPOMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C16H19N.ClH/c1-15-8-9-19-17(14-15)6-5-7-18(19)16-10-12-22(13-11-16)20(23)24-21(2,3)4;1-12-5-6-16-14(11-12)3-2-4-15(16)13-7-9-17-10-8-13;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13,17H,7-10H2,1H3;1H.
What are the key properties of tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride?
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride has a molecular weight of 587.25 g/mol, XLogP of 9.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride is sourced from PubChem (CID 161199294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).