(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

C13H14N2O3S — CID 119910746

IUPAC(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C13H14N2O3S/c16-13(17)10-3-1-5-15(10)7-9-8-18-12(14-9)11-4-2-6-19-11/h2,4,6,8,10H,1,3,5,7H2,(H,16,17)/t10-/m0/s1
InChIKeyNKIWXDQNAYWFJT-JTQLQIEISA-N
MW278.33 g/mol
LogP2.45
Rot. Bonds4

About (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910746) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID119910746
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C13H14N2O3S/c16-13(17)10-3-1-5-15(10)7-9-8-18-12(14-9)11-4-2-6-19-11/h2,4,6,8,10H,1,3,5,7H2,(H,16,17)/t10-/m0/s1
InChIKeyNKIWXDQNAYWFJT-JTQLQIEISA-N
XLogP2.45
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(2R)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95758428
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64564317
4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 47064449
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
1-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122036431
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132886
4-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 56825237
4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 95768126
2-thiophen-2-yl-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 47012868
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
CID 61295934
(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75479669

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 119910746) is (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1coc(-c2cccs2)n1.
What is the InChIKey of (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKIWXDQNAYWFJT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-13(17)10-3-1-5-15(10)7-9-8-18-12(14-9)11-4-2-6-19-11/h2,4,6,8,10H,1,3,5,7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).