3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

C14H20N2O4S — CID 122018652

IUPAC3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1CC(O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c17-11(12-4-2-8-21-12)9-10-3-1-7-16(10)14(20)15-6-5-13(18)19/h2,4,8,10-11,17H,1,3,5-7,9H2,(H,15,20)(H,18,19)
InChIKeyCXUHPOKOPAQAGY-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.82
Rot. Bonds6

About 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018652) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID122018652
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCCC1CC(O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c17-11(12-4-2-8-21-12)9-10-3-1-7-16(10)14(20)15-6-5-13(18)19/h2,4,8,10-11,17H,1,3,5-7,9H2,(H,15,20)(H,18,19)
InChIKeyCXUHPOKOPAQAGY-UHFFFAOYSA-N
XLogP1.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
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
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
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
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
(2S)-N-(1,3-dimethylpyrazol-4-yl)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124621681
(2R)-2-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 125140445
2-(2-hydroxy-2-thiophen-2-ylethyl)-N-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxamide
CID 122139751
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 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (CID 122018652) is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCCC1CC(O)c1cccs1.
What is the InChIKey of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is CXUHPOKOPAQAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-11(12-4-2-8-21-12)9-10-3-1-7-16(10)14(20)15-6-5-13(18)19/h2,4,8,10-11,17H,1,3,5-7,9H2,(H,15,20)(H,18,19).
What are the key properties of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).