tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate

C18H26ClNO2S — CID 169321166

IUPACtert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
SMILESCS[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO2S/c1-18(2,3)22-17(21)20-12-16(23-4)10-9-15(20)11-13-5-7-14(19)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyGVOWCFNFQACRMM-HZPDHXFCSA-N
MW355.93 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate

tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate (PubChem CID 169321166) has the molecular formula C18H26ClNO2S and a molecular weight of 355.93 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
PubChem CID169321166
Molecular FormulaC18H26ClNO2S
Molecular Weight355.93 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
SMILESCS[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO2S/c1-18(2,3)22-17(21)20-12-16(23-4)10-9-15(20)11-13-5-7-14(19)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyGVOWCFNFQACRMM-HZPDHXFCSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
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,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
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
CID 155577146
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 162111328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate (CID 169321166) is tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate is CS[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is GVOWCFNFQACRMM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26ClNO2S/c1-18(2,3)22-17(21)20-12-16(23-4)10-9-15(20)11-13-5-7-14(19)8-6-13/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate?
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 355.93 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 169321166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).