tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate

C15H22FN3O4S — CID 176655635

IUPACtert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccn2)C[C@H]1F
InChIInChI=1S/C15H22FN3O4S/c1-15(2,3)23-14(20)18-12-7-9-19(10-11(12)16)24(21,22)13-6-4-5-8-17-13/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyPUSSKHXXZAKLPI-NEPJUHHUSA-N
MW359.42 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate (PubChem CID 176655635) has the molecular formula C15H22FN3O4S and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
PubChem CID176655635
Molecular FormulaC15H22FN3O4S
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Nametert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccn2)C[C@H]1F
InChIInChI=1S/C15H22FN3O4S/c1-15(2,3)23-14(20)18-12-7-9-19(10-11(12)16)24(21,22)13-6-4-5-8-17-13/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyPUSSKHXXZAKLPI-NEPJUHHUSA-N
XLogP1.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate (CID 176655635) is tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccn2)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The InChIKey is PUSSKHXXZAKLPI-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22FN3O4S/c1-15(2,3)23-14(20)18-12-7-9-19(10-11(12)16)24(21,22)13-6-4-5-8-17-13/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate has a molecular weight of 359.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 176655635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).