2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid

C16H22FN3O5S — CID 156769145

IUPAC2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1
InChIInChI=1S/C16H22FN3O5S/c17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22/h1-2,8,10,12H,3-7,9,11,18H2,(H,21,22)
InChIKeyQZCSYJMZCMZTFG-UHFFFAOYSA-N
MW387.43 g/mol
LogP1.15
Rot. Bonds8

About 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid

2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid (PubChem CID 156769145) has the molecular formula C16H22FN3O5S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
PubChem CID156769145
Molecular FormulaC16H22FN3O5S
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1
InChIInChI=1S/C16H22FN3O5S/c17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22/h1-2,8,10,12H,3-7,9,11,18H2,(H,21,22)
InChIKeyQZCSYJMZCMZTFG-UHFFFAOYSA-N
XLogP1.15
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 163810309
[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 162482233
1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 153082382
(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162482212
2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 163719884
(Z)-2-[[5-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-2-pyridinyl]oxymethyl]-3-fluoroprop-2-en-1-amine
CID 175747098
1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
CID 149335348
1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 163448208
[(1S,5S)-3-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexan-1-yl]-morpholin-4-ylmethanone
CID 162486702
N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
CID 174190446
6-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-2,6-diazabicyclo[3.2.1]octan-3-one;2,2,2-trifluoroacetic acid
CID 175740012
1-[1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163448210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid (CID 156769145) is 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid is NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.
What is the InChIKey of 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?
The InChIKey is QZCSYJMZCMZTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O5S/c17-8-13(9-18)11-25-15-2-1-14(10-19-15)26(23,24)20-5-3-12(4-6-20)7-16(21)22/h1-2,8,10,12H,3-7,9,11,18H2,(H,21,22).
What are the key properties of 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?
2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid has a molecular weight of 387.43 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 156769145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).