3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid

C14H19NO3S — CID 63146335

IUPAC3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C14H19NO3S/c1-14(13(17)18)7-8-15(10-14)12(16)6-2-4-11-5-3-9-19-11/h3,5,9H,2,4,6-8,10H2,1H3,(H,17,18)
InChIKeyMJYVQJVFRGNRMJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.39
Rot. Bonds5

About 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146335) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63146335
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C14H19NO3S/c1-14(13(17)18)7-8-15(10-14)12(16)6-2-4-11-5-3-9-19-11/h3,5,9H,2,4,6-8,10H2,1H3,(H,17,18)
InChIKeyMJYVQJVFRGNRMJ-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610385
1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 167987033
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid (CID 63146335) is 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCCc2cccs2)C1.
What is the InChIKey of 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MJYVQJVFRGNRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(13(17)18)7-8-15(10-14)12(16)6-2-4-11-5-3-9-19-11/h3,5,9H,2,4,6-8,10H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).