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

C12H16N2O3S — CID 122019481

IUPAC3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C12H16N2O3S/c15-11(16)5-6-13-12(17)14-7-1-3-9(14)10-4-2-8-18-10/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,15,16)
InChIKeyAABXFCJBWFQOFD-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.07
Rot. Bonds4

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

3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 122019481) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID122019481
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C12H16N2O3S/c15-11(16)5-6-13-12(17)14-7-1-3-9(14)10-4-2-8-18-10/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,15,16)
InChIKeyAABXFCJBWFQOFD-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-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012952
N-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51084945
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019398
(2R)-N-(3-methoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503190
(2S)-N-[[(3S)-oxolan-3-yl]methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94124343
(2S)-N-[2-(pyrazin-2-ylamino)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 95133730
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94171528
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325

Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid (CID 122019481) is 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCCC1c1cccs1.
What is the InChIKey of 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is AABXFCJBWFQOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(16)5-6-13-12(17)14-7-1-3-9(14)10-4-2-8-18-10/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid?
3-[(2-thiophen-2-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-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122019481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).