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

C17H25FN2O4S — CID 97336872

IUPACtert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1[C@H](C)N(S(=O)(=O)c2cccc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25FN2O4S/c1-12-13(2)20(10-9-19(12)16(21)24-17(3,4)5)25(22,23)15-8-6-7-14(18)11-15/h6-8,11-13H,9-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyPISKUXKUVMHWKA-OLZOCXBDSA-N
MW372.46 g/mol
LogP2.84
Rot. Bonds2

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

tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate (PubChem CID 97336872) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
PubChem CID97336872
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Nametert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1[C@H](C)N(S(=O)(=O)c2cccc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25FN2O4S/c1-12-13(2)20(10-9-19(12)16(21)24-17(3,4)5)25(22,23)15-8-6-7-14(18)11-15/h6-8,11-13H,9-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyPISKUXKUVMHWKA-OLZOCXBDSA-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 (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336887
tert-butyl (2R,3S)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336884
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
CID 52506801
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 2-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 177345417
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate (CID 97336872) is tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate is C[C@@H]1[C@H](C)N(S(=O)(=O)c2cccc(F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
The InChIKey is PISKUXKUVMHWKA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-12-13(2)20(10-9-19(12)16(21)24-17(3,4)5)25(22,23)15-8-6-7-14(18)11-15/h6-8,11-13H,9-10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-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 (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 97336872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).