tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride

C33H52Cl3FN2O4 — CID 158123338

IUPACtert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.CO[C@@H]1CCN(C(=O)OC(C)(C)C)C(Cc2ccc(Cl)cc2)C1.CO[C@@H]1CCNC(Cc2ccc(Cl)cc2)C1.Cl.[2H]CF
InChIInChI=1S/C18H26ClNO3.C13H18ClNO.CH3F.CH4.ClH/c1-18(2,3)23-17(21)20-10-9-16(22-4)12-15(20)11-13-5-7-14(19)8-6-13;1-16-13-6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;1-2;;/h5-8,15-16H,9-12H2,1-4H3;2-5,12-13,15H,6-9H2,1H3;1H3;1H4;1H/t15?,16-;12?,13-;;;/m11.../s1/i;;1D;;
InChIKeyLPKMQARBLOQSLZ-UWAYEKIISA-N
MW667.15 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride

tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride (PubChem CID 158123338) has the molecular formula C33H52Cl3FN2O4 and a molecular weight of 667.15 g/mol. Its IUPAC name is tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
PubChem CID158123338
Molecular FormulaC33H52Cl3FN2O4
Molecular Weight667.15 g/mol
Exact Mass665.30
IUPAC Nametert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.CO[C@@H]1CCN(C(=O)OC(C)(C)C)C(Cc2ccc(Cl)cc2)C1.CO[C@@H]1CCNC(Cc2ccc(Cl)cc2)C1.Cl.[2H]CF
InChIInChI=1S/C18H26ClNO3.C13H18ClNO.CH3F.CH4.ClH/c1-18(2,3)23-17(21)20-10-9-16(22-4)12-15(20)11-13-5-7-14(19)8-6-13;1-16-13-6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;1-2;;/h5-8,15-16H,9-12H2,1-4H3;2-5,12-13,15H,6-9H2,1H3;1H3;1H4;1H/t15?,16-;12?,13-;;;/m11.../s1/i;;1D;;
InChIKeyLPKMQARBLOQSLZ-UWAYEKIISA-N
XLogP8.59
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride with MolForge

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Related Compounds

(4S)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine
CID 126669937
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
CID 158696797
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
(2S,4R)-2-[(4-chlorophenyl)methyl]-4-methoxy-1-piperidin-4-ylpiperidine;hydrochloride
CID 126641936
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
CID 126668163
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
(2S,4S)-2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidine
CID 126641906
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride?
The IUPAC name of tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride (CID 158123338) is tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride.
What is the SMILES notation for tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride?
The canonical SMILES for tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride is C.CO[C@@H]1CCN(C(=O)OC(C)(C)C)C(Cc2ccc(Cl)cc2)C1.CO[C@@H]1CCNC(Cc2ccc(Cl)cc2)C1.Cl.[2H]CF.
What is the InChIKey of tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride?
The InChIKey is LPKMQARBLOQSLZ-UWAYEKIISA-N. The full InChI is InChI=1S/C18H26ClNO3.C13H18ClNO.CH3F.CH4.ClH/c1-18(2,3)23-17(21)20-10-9-16(22-4)12-15(20)11-13-5-7-14(19)8-6-13;1-16-13-6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;1-2;;/h5-8,15-16H,9-12H2,1-4H3;2-5,12-13,15H,6-9H2,1H3;1H3;1H4;1H/t15?,16-;12?,13-;;;/m11.../s1/i;;1D;;.
What are the key properties of tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride?
tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride has a molecular weight of 667.15 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride is sourced from PubChem (CID 158123338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).