4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid

C16H21NO2S — CID 58237416

IUPAC4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC2CC(N3CCCCC3)C2)cc1
InChIInChI=1S/C16H21NO2S/c18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,13,15H,1-3,8-11H2,(H,18,19)
InChIKeyJDAMZZKKMDOBMR-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.49
Rot. Bonds4

About 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid

4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid (PubChem CID 58237416) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid
PubChem CID58237416
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC2CC(N3CCCCC3)C2)cc1
InChIInChI=1S/C16H21NO2S/c18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,13,15H,1-3,8-11H2,(H,18,19)
InChIKeyJDAMZZKKMDOBMR-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutylpiperidine;ethane;4-hydroxybenzoic acid
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1-(3-tritylsulfanylcyclobutyl)piperidine
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4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 119071128
3-[(3-pyrrolidin-1-ylcyclobutyl)carbamoyl]benzoic acid
CID 167891040
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid?
The IUPAC name of 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid (CID 58237416) is 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid is O=C(O)c1ccc(SC2CC(N3CCCCC3)C2)cc1.
What is the InChIKey of 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid?
The InChIKey is JDAMZZKKMDOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-16(19)12-4-6-14(7-5-12)20-15-10-13(11-15)17-8-2-1-3-9-17/h4-7,13,15H,1-3,8-11H2,(H,18,19).
What are the key properties of 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid?
4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid has a molecular weight of 291.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-1-ylcyclobutyl)sulfanylbenzoic acid is sourced from PubChem (CID 58237416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).