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

C15H22FN3O4S — CID 176655631

IUPACtert-butyl N-[(3R,4R)-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-VXGBXAGGSA-N
MW359.42 g/mol
LogP1.71
Rot. Bonds3

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

tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate (PubChem CID 176655631) has the molecular formula C15H22FN3O4S and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
PubChem CID176655631
Molecular FormulaC15H22FN3O4S
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Nametert-butyl N-[(3R,4R)-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-VXGBXAGGSA-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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Related Compounds

(3S,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-amine
CID 177300179
tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
CID 170640067
tert-butyl N-[(2S)-1-[(3-hydroxy-5-methyl-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11591391
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
1-pyridin-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 91660222
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
CID 140892893
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate (CID 176655631) is tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-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,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
The InChIKey is PUSSKHXXZAKLPI-VXGBXAGGSA-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,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-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,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 176655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).