tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

C22H34N2O5S — CID 53318456

IUPACtert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O5S/c1-16(18-10-12-24(13-11-18)21(26)29-22(2,3)4)15-23-20(25)14-17-6-8-19(9-7-17)30(5,27)28/h6-9,16,18H,10-15H2,1-5H3,(H,23,25)
InChIKeySLZVKIRSPIZHMD-UHFFFAOYSA-N
MW438.59 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (PubChem CID 53318456) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
PubChem CID53318456
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Nametert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
SMILESCC(CNC(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34N2O5S/c1-16(18-10-12-24(13-11-18)21(26)29-22(2,3)4)15-23-20(25)14-17-6-8-19(9-7-17)30(5,27)28/h6-9,16,18H,10-15H2,1-5H3,(H,23,25)
InChIKeySLZVKIRSPIZHMD-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate (CID 53318456) is tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is CC(CNC(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is SLZVKIRSPIZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-16(18-10-12-24(13-11-18)21(26)29-22(2,3)4)15-23-20(25)14-17-6-8-19(9-7-17)30(5,27)28/h6-9,16,18H,10-15H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[2-(4-methylsulfonylphenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53318456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).