tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride

C30H47ClN2O4 — CID 160573950

IUPACtert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccc2)CC1.CC1(Oc2ccccc2)CCNCC1.Cl
InChIInChI=1S/C17H25NO3.C12H17NO.CH4.ClH/c1-16(2,3)21-15(19)18-12-10-17(4,11-13-18)20-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1H4;1H
InChIKeyDTKFPIHVPFGDAO-UHFFFAOYSA-N
MW535.17 g/mol
LogP7.12
Rot. Bonds4

About tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride

tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride (PubChem CID 160573950) has the molecular formula C30H47ClN2O4 and a molecular weight of 535.17 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
PubChem CID160573950
Molecular FormulaC30H47ClN2O4
Molecular Weight535.17 g/mol
Exact Mass534.32
IUPAC Nametert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccc2)CC1.CC1(Oc2ccccc2)CCNCC1.Cl
InChIInChI=1S/C17H25NO3.C12H17NO.CH4.ClH/c1-16(2,3)21-15(19)18-12-10-17(4,11-13-18)20-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1H4;1H
InChIKeyDTKFPIHVPFGDAO-UHFFFAOYSA-N
XLogP7.12
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
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CID 118515441
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
CID 159762933
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride?
The IUPAC name of tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride (CID 160573950) is tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride is C.CC(C)(C)OC(=O)N1CCC(C)(Oc2ccccc2)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride?
The InChIKey is DTKFPIHVPFGDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.C12H17NO.CH4.ClH/c1-16(2,3)21-15(19)18-12-10-17(4,11-13-18)20-14-8-6-5-7-9-14;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;;/h5-9H,10-13H2,1-4H3;2-6,13H,7-10H2,1H3;1H4;1H.
What are the key properties of tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride?
tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride has a molecular weight of 535.17 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride is sourced from PubChem (CID 160573950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).