3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid

C17H21NO3S — CID 124701856

IUPAC3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc32)C1
InChIInChI=1S/C17H21NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,12,14H,3-4,7-11H2,(H,19,20)/t12-,14+/m1/s1
InChIKeyWKNOHBXESZKSNY-OCCSQVGLSA-N
MW319.43 g/mol
LogP2.98
Rot. Bonds4

About 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124701856) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124701856
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc32)C1
InChIInChI=1S/C17H21NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,12,14H,3-4,7-11H2,(H,19,20)/t12-,14+/m1/s1
InChIKeyWKNOHBXESZKSNY-OCCSQVGLSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
3-[(3S)-1-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700551
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
CID 125118153
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 99851800
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid (CID 124701856) is 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CCCN(C(=O)[C@H]2CSc3ccccc32)C1.
What is the InChIKey of 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is WKNOHBXESZKSNY-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-16(20)8-7-12-4-3-9-18(10-12)17(21)14-11-22-15-6-2-1-5-13(14)15/h1-2,5-6,12,14H,3-4,7-11H2,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 319.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124701856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).