tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

C26H35FN2O5S — CID 178150345

IUPACtert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc([C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C26H35FN2O5S/c1-18-7-8-20(15-23(18)27)24(33-21-9-11-22(12-10-21)35(6,31)32)17-28-13-14-29(19(2)16-28)25(30)34-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24+/m1/s1
InChIKeyDJQYQRLVRRAVMB-DVECYGJZSA-N
MW506.64 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178150345) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178150345
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Nametert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc([C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C26H35FN2O5S/c1-18-7-8-20(15-23(18)27)24(33-21-9-11-22(12-10-21)35(6,31)32)17-28-13-14-29(19(2)16-28)25(30)34-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24+/m1/s1
InChIKeyDJQYQRLVRRAVMB-DVECYGJZSA-N
XLogP4.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (CID 178150345) is tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is Cc1ccc([C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2ccc(S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DJQYQRLVRRAVMB-DVECYGJZSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-18-7-8-20(15-23(18)27)24(33-21-9-11-22(12-10-21)35(6,31)32)17-28-13-14-29(19(2)16-28)25(30)34-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24+/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178150345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).