tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate

C24H31NO4S — CID 155162949

IUPACtert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13,20,22H,14-17H2,1-4H3
InChIKeyRIJHWBSHGPKUIB-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate (PubChem CID 155162949) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
PubChem CID155162949
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Nametert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13,20,22H,14-17H2,1-4H3
InChIKeyRIJHWBSHGPKUIB-UHFFFAOYSA-N
XLogP4.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 86336771
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate (CID 155162949) is tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate?
The InChIKey is RIJHWBSHGPKUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-24(2,3)29-23(26)25-16-14-20(15-17-25)22(18-8-6-5-7-9-18)19-10-12-21(13-11-19)30(4,27)28/h5-13,20,22H,14-17H2,1-4H3.
What are the key properties of tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155162949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).