tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride

C31H45Cl3N2O4 — CID 158696797

IUPACtert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1.CC1(O)CCN[C@@H](Cc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C18H26ClNO3.C13H18ClNO.ClH/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13;1-13(16)6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;/h5-8,15,22H,9-12H2,1-4H3;2-5,12,15-16H,6-9H2,1H3;1H/t15-,18?;12-,13?;/m00./s1
InChIKeyHIMJKGZVPIDNCW-VGNAVYQCSA-N
MW616.07 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride (PubChem CID 158696797) has the molecular formula C31H45Cl3N2O4 and a molecular weight of 616.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
PubChem CID158696797
Molecular FormulaC31H45Cl3N2O4
Molecular Weight616.07 g/mol
Exact Mass614.24
IUPAC Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
SMILESCC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1.CC1(O)CCN[C@@H](Cc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C18H26ClNO3.C13H18ClNO.ClH/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13;1-13(16)6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;/h5-8,15,22H,9-12H2,1-4H3;2-5,12,15-16H,6-9H2,1H3;1H/t15-,18?;12-,13?;/m00./s1
InChIKeyHIMJKGZVPIDNCW-VGNAVYQCSA-N
XLogP6.84
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
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
tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
CID 126668163
4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67715135
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 68761279
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride?
The IUPAC name of 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) is tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride is CC1(O)CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1.CC1(O)CCN[C@@H](Cc2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride?
The InChIKey is HIMJKGZVPIDNCW-VGNAVYQCSA-N. The full InChI is InChI=1S/C18H26ClNO3.C13H18ClNO.ClH/c1-17(2,3)23-16(21)20-10-9-18(4,22)12-15(20)11-13-5-7-14(19)8-6-13;1-13(16)6-7-15-12(9-13)8-10-2-4-11(14)5-3-10;/h5-8,15,22H,9-12H2,1-4H3;2-5,12,15-16H,6-9H2,1H3;1H/t15-,18?;12-,13?;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride?
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride has a molecular weight of 616.07 g/mol, XLogP of 6.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride is sourced from PubChem (CID 158696797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).