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

C18H26ClNO4S — CID 169321059

IUPACtert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)CC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4S/c1-18(2,3)24-17(21)20-12-16(25(4,22)23)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
InChIKeyKXMJAJPRSULTRB-HZPDHXFCSA-N
MW387.93 g/mol
LogP3.70
Rot. Bonds3

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

tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate (PubChem CID 169321059) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
PubChem CID169321059
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Nametert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)CC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4S/c1-18(2,3)24-17(21)20-12-16(25(4,22)23)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
InChIKeyKXMJAJPRSULTRB-HZPDHXFCSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
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 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
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
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
CID 155577146
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate (CID 169321059) is tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)CC[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate?
The InChIKey is KXMJAJPRSULTRB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-18(2,3)24-17(21)20-12-16(25(4,22)23)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-methylsulfonylpiperidine-1-carboxylate?
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate has a molecular weight of 387.93 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 169321059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).