tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate

C12H23FN2O4S — CID 166414317

IUPACtert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate
SMILESC[C@H](NC1CCN(S(=O)(=O)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23FN2O4S/c1-9(11(16)19-12(2,3)4)14-10-5-7-15(8-6-10)20(13,17)18/h9-10,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyORHRDWPXBCQPTG-VIFPVBQESA-N
MW310.39 g/mol
LogP0.98
Rot. Bonds4

About tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate

tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate (PubChem CID 166414317) has the molecular formula C12H23FN2O4S and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate
PubChem CID166414317
Molecular FormulaC12H23FN2O4S
Molecular Weight310.39 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate
SMILESC[C@H](NC1CCN(S(=O)(=O)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23FN2O4S/c1-9(11(16)19-12(2,3)4)14-10-5-7-15(8-6-10)20(13,17)18/h9-10,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyORHRDWPXBCQPTG-VIFPVBQESA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate (CID 166414317) is tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate is C[C@H](NC1CCN(S(=O)(=O)F)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate?
The InChIKey is ORHRDWPXBCQPTG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23FN2O4S/c1-9(11(16)19-12(2,3)4)14-10-5-7-15(8-6-10)20(13,17)18/h9-10,14H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate?
tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate has a molecular weight of 310.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-fluorosulfonylpiperidin-4-yl)amino]propanoate is sourced from PubChem (CID 166414317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).