4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C15H22N2O4S — CID 122022288

IUPAC4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1CC(O)c1cccs1
InChIInChI=1S/C15H22N2O4S/c18-12(13-5-3-9-22-13)10-11-4-2-8-17(11)15(21)16-7-1-6-14(19)20/h3,5,9,11-12,18H,1-2,4,6-8,10H2,(H,16,21)(H,19,20)
InChIKeyLEPDCNIDHBZRIE-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.21
Rot. Bonds7

About 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022288) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122022288
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1CC(O)c1cccs1
InChIInChI=1S/C15H22N2O4S/c18-12(13-5-3-9-22-13)10-11-4-2-8-17(11)15(21)16-7-1-6-14(19)20/h3,5,9,11-12,18H,1-2,4,6-8,10H2,(H,16,21)(H,19,20)
InChIKeyLEPDCNIDHBZRIE-UHFFFAOYSA-N
XLogP2.21
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018652
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-[3-(methylamino)-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 155950588
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(4-methyl-3-oxopyrazin-2-yl)pyrrolidine-1-carboxamide
CID 124617012
4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 122139751
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 125140445
(2S)-N-(1,3-dimethylpyrazol-4-yl)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124621681
1-[(2S)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 124615927

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122022288) is 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC1CC(O)c1cccs1.
What is the InChIKey of 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is LEPDCNIDHBZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-12(13-5-3-9-22-13)10-11-4-2-8-17(11)15(21)16-7-1-6-14(19)20/h3,5,9,11-12,18H,1-2,4,6-8,10H2,(H,16,21)(H,19,20).
What are the key properties of 4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 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)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).