tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate

C17H25FN2O4S — CID 97171780

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-10-4-5-15(11-20)19-25(22,23)12-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyDHIJLBBNGOKNGV-HNNXBMFYSA-N
MW372.46 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 97171780) has the molecular formula C17H25FN2O4S and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
PubChem CID97171780
Molecular FormulaC17H25FN2O4S
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-10-4-5-15(11-20)19-25(22,23)12-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyDHIJLBBNGOKNGV-HNNXBMFYSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate (CID 97171780) is tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is DHIJLBBNGOKNGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25FN2O4S/c1-17(2,3)24-16(21)20-10-4-5-15(11-20)19-25(22,23)12-13-6-8-14(18)9-7-13/h6-9,15,19H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97171780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).