4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid

C14H21NO3S — CID 119149321

IUPAC4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC1CC(O)c1cccs1
InChIInChI=1S/C14H21NO3S/c16-12(13-5-3-9-19-13)10-11-4-1-7-15(11)8-2-6-14(17)18/h3,5,9,11-12,16H,1-2,4,6-8,10H2,(H,17,18)
InChIKeyWPBARGLCJNGUJS-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.50
Rot. Bonds7

About 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid

4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 119149321) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID119149321
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC1CC(O)c1cccs1
InChIInChI=1S/C14H21NO3S/c16-12(13-5-3-9-19-13)10-11-4-1-7-15(11)8-2-6-14(17)18/h3,5,9,11-12,16H,1-2,4,6-8,10H2,(H,17,18)
InChIKeyWPBARGLCJNGUJS-UHFFFAOYSA-N
XLogP2.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022288
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
2-[1-(2-propan-2-yloxyethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858445
N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
CID 111858485
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029381
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
CID 111858472
2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858466
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid (CID 119149321) is 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCCC1CC(O)c1cccs1.
What is the InChIKey of 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is WPBARGLCJNGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c16-12(13-5-3-9-19-13)10-11-4-1-7-15(11)8-2-6-14(17)18/h3,5,9,11-12,16H,1-2,4,6-8,10H2,(H,17,18).
What are the key properties of 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid?
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 119149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).