tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate

C17H25FN2O4S — CID 71635040

IUPACtert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O4S/c1-13-11-19(16(21)24-17(2,3)4)9-10-20(13)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyQGZMSIZHSAGMHB-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 71635040) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
PubChem CID71635040
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Nametert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O4S/c1-13-11-19(16(21)24-17(2,3)4)9-10-20(13)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyQGZMSIZHSAGMHB-UHFFFAOYSA-N
XLogP2.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate (CID 71635040) is tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QGZMSIZHSAGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-13-11-19(16(21)24-17(2,3)4)9-10-20(13)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71635040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).