tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

C22H33F3N2O3S — CID 68871773

IUPACtert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](Cc2cc(F)c(F)cc2F)NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-21(2,3)30-20(28)27-9-7-14(8-10-27)19(26-31(29)22(4,5)6)12-15-11-17(24)18(25)13-16(15)23/h11,13-14,19,26H,7-10,12H2,1-6H3/t19-,31?/m1/s1
InChIKeyIZWBSRKTEMAUKM-MFUYNUFSSA-N
MW462.58 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 68871773) has the molecular formula C22H33F3N2O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID68871773
Molecular FormulaC22H33F3N2O3S
Molecular Weight462.58 g/mol
Exact Mass462.22
IUPAC Nametert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](Cc2cc(F)c(F)cc2F)NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-21(2,3)30-20(28)27-9-7-14(8-10-27)19(26-31(29)22(4,5)6)12-15-11-17(24)18(25)13-16(15)23/h11,13-14,19,26H,7-10,12H2,1-6H3/t19-,31?/m1/s1
InChIKeyIZWBSRKTEMAUKM-MFUYNUFSSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (CID 68871773) is tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](Cc2cc(F)c(F)cc2F)NS(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is IZWBSRKTEMAUKM-MFUYNUFSSA-N. The full InChI is InChI=1S/C22H33F3N2O3S/c1-21(2,3)30-20(28)27-9-7-14(8-10-27)19(26-31(29)22(4,5)6)12-15-11-17(24)18(25)13-16(15)23/h11,13-14,19,26H,7-10,12H2,1-6H3/t19-,31?/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68871773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).