tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate

C17H25FN2O4S — CID 142382073

IUPACtert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H25FN2O4S/c1-12-11-20(25(22,23)15-8-6-7-14(18)9-15)13(2)10-19(12)16(21)24-17(3,4)5/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyRUOYZYCYWZPDTL-QWHCGFSZSA-N
MW372.46 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 142382073) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
PubChem CID142382073
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Nametert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H25FN2O4S/c1-12-11-20(25(22,23)15-8-6-7-14(18)9-15)13(2)10-19(12)16(21)24-17(3,4)5/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyRUOYZYCYWZPDTL-QWHCGFSZSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336872
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
3,3,3-trifluoro-1-[(2R,5R)-4-(4-fluorophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 69118682
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 3-methyl-4-(2-oxidoisoquinolin-2-ium-6-yl)sulfonyl-1,4-diazepane-1-carboxylate
CID 66727337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate (CID 142382073) is tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is RUOYZYCYWZPDTL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-12-11-20(25(22,23)15-8-6-7-14(18)9-15)13(2)10-19(12)16(21)24-17(3,4)5/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142382073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).