2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid

C13H18N2O4S — CID 81127305

IUPAC2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCOc1ccsc1C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c1-9(13(17)18)14-4-6-15(7-5-14)12(16)11-10(19-2)3-8-20-11/h3,8-9H,4-7H2,1-2H3,(H,17,18)
InChIKeyBQQOCZNKNFMOEW-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.99
Rot. Bonds4

About 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid

2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 81127305) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID81127305
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCOc1ccsc1C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c1-9(13(17)18)14-4-6-15(7-5-14)12(16)11-10(19-2)3-8-20-11/h3,8-9H,4-7H2,1-2H3,(H,17,18)
InChIKeyBQQOCZNKNFMOEW-UHFFFAOYSA-N
XLogP0.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 81122141
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129658
1-(3-methoxythiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78945788
[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
(3-hydroxy-3-methylazetidin-1-yl)-(3-methoxythiophen-2-yl)methanone
CID 81121651
2-(3-methoxythiophene-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997209
3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 167896650
methyl 1-(3-methoxythiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 78945614
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 62317950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid (CID 81127305) is 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid is COc1ccsc1C(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is BQQOCZNKNFMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(13(17)18)14-4-6-15(7-5-14)12(16)11-10(19-2)3-8-20-11/h3,8-9H,4-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid?
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 81127305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).