3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid

C15H21NO4S — CID 63871552

IUPAC3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(C(=O)N2CCC(OCCC(=O)O)CC2)sc1C
InChIInChI=1S/C15H21NO4S/c1-10-9-13(21-11(10)2)15(19)16-6-3-12(4-7-16)20-8-5-14(17)18/h9,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyJOLOKSAYKRMICC-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.46
Rot. Bonds5

About 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63871552) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63871552
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(C(=O)N2CCC(OCCC(=O)O)CC2)sc1C
InChIInChI=1S/C15H21NO4S/c1-10-9-13(21-11(10)2)15(19)16-6-3-12(4-7-16)20-8-5-14(17)18/h9,12H,3-8H2,1-2H3,(H,17,18)
InChIKeyJOLOKSAYKRMICC-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086
3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 107949209
(4-amino-5-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 61109090
(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 79917874
2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521227
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
5-(4-ethoxypiperidine-1-carbonyl)-2-methylthiophene-3-sulfonamide
CID 115612442
(4,5-dimethylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900652
1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-one
CID 60656667
3-[1-(3-chlorobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63877037
3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63871391

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid (CID 63871552) is 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid is Cc1cc(C(=O)N2CCC(OCCC(=O)O)CC2)sc1C.
What is the InChIKey of 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is JOLOKSAYKRMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-9-13(21-11(10)2)15(19)16-6-3-12(4-7-16)20-8-5-14(17)18/h9,12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63871552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).