5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid

C15H20FNO4S — CID 68733312

IUPAC5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid
SMILESCCCC(F)OC(=O)N1CCC(c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H20FNO4S/c1-2-3-13(16)21-15(20)17-6-4-10(5-7-17)12-8-11(9-22-12)14(18)19/h8-10,13H,2-7H2,1H3,(H,18,19)
InChIKeyPCRBBJQZNPIOQY-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.86
Rot. Bonds5

About 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid

5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid (PubChem CID 68733312) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid
PubChem CID68733312
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid
SMILESCCCC(F)OC(=O)N1CCC(c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H20FNO4S/c1-2-3-13(16)21-15(20)17-6-4-10(5-7-17)12-8-11(9-22-12)14(18)19/h8-10,13H,2-7H2,1H3,(H,18,19)
InChIKeyPCRBBJQZNPIOQY-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl piperidine-1-carboxylate
CID 68735520
tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate
CID 70997961
1-[4-[4-(3-methyl-2-propylpiperidine-1-carbonyl)thiophen-2-yl]piperidin-1-yl]ethanone
CID 143816811
(5-bromothiophen-3-yl)-(4-propylpiperidin-1-yl)methanone
CID 62204901
1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 86646703
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
5-(2-aminocyclopropyl)thiophene-3-carboxylic acid
CID 130253514
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43430408
1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperidin-1-yl]-4-methoxybutan-1-one
CID 42646242
azepan-1-yl-(5-piperidin-4-ylthiophen-3-yl)methanone
CID 42644591

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid (CID 68733312) is 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid is CCCC(F)OC(=O)N1CCC(c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid?
The InChIKey is PCRBBJQZNPIOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-2-3-13(16)21-15(20)17-6-4-10(5-7-17)12-8-11(9-22-12)14(18)19/h8-10,13H,2-7H2,1H3,(H,18,19).
What are the key properties of 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid?
5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-fluorobutoxycarbonyl)piperidin-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 68733312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).