3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid

C13H19NO2S — CID 42576574

IUPAC3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cc([C@H]2CCCN2CCC(=O)O)sc1C
InChIInChI=1S/C13H19NO2S/c1-9-8-12(17-10(9)2)11-4-3-6-14(11)7-5-13(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyRRQZEQSJIXUQSW-LLVKDONJSA-N
MW253.37 g/mol
LogP2.98
Rot. Bonds4

About 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid

3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid (PubChem CID 42576574) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid
PubChem CID42576574
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cc([C@H]2CCCN2CCC(=O)O)sc1C
InChIInChI=1S/C13H19NO2S/c1-9-8-12(17-10(9)2)11-4-3-6-14(11)7-5-13(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyRRQZEQSJIXUQSW-LLVKDONJSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]ethanamine
CID 51619115
3-[2-(1,5-dimethylpyrazol-3-yl)pyrrolidin-1-yl]propanoic acid
CID 25248459
3-(2-thiophen-3-ylpyrrolidin-1-yl)propanoic acid
CID 119134694
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
3-[(2R)-2-(3-ethyl-5-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]propanoic acid
CID 42576536
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
CID 95725718
3-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95628126
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
4-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119135128
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid (CID 42576574) is 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid is Cc1cc([C@H]2CCCN2CCC(=O)O)sc1C.
What is the InChIKey of 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is RRQZEQSJIXUQSW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-8-12(17-10(9)2)11-4-3-6-14(11)7-5-13(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of 3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid?
3-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 253.37 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-[(2R)-2-(4,5-dimethylthiophen-2-yl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 42576574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).