3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid

C12H16N2O3S — CID 122019398

IUPAC3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C12H16N2O3S/c15-11(16)3-5-13-12(17)14-6-1-2-10(14)9-4-7-18-8-9/h4,7-8,10H,1-3,5-6H2,(H,13,17)(H,15,16)
InChIKeyCYBWHBSMQIYPLF-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.07
Rot. Bonds4

About 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid

3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 122019398) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID122019398
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C12H16N2O3S/c15-11(16)3-5-13-12(17)14-6-1-2-10(14)9-4-7-18-8-9/h4,7-8,10H,1-3,5-6H2,(H,13,17)(H,15,16)
InChIKeyCYBWHBSMQIYPLF-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94054166
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
(2R)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94053971
N-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 47036904
(2R)-N-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94030715
3-(2-thiophen-3-ylpyrrolidin-1-yl)propanoic acid
CID 119134694
N'-benzoyl-2-thiophen-3-ylpyrrolidine-1-carbohydrazide
CID 51124417
(2R)-2-thiophen-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94057824
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 55792658
1-cyclohexyl-3-[3-oxo-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]urea
CID 94114826

Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid (CID 122019398) is 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is CYBWHBSMQIYPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(16)3-5-13-12(17)14-6-1-2-10(14)9-4-7-18-8-9/h4,7-8,10H,1-3,5-6H2,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122019398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).