(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid

C11H13NO4S — CID 28778404

IUPAC(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccsc1
InChIInChI=1S/C11H13NO4S/c13-8-4-9(11(15)16)12(5-8)10(14)3-7-1-2-17-6-7/h1-2,6,8-9,13H,3-5H2,(H,15,16)/t8-,9+/m1/s1
InChIKeyZTBGDRNXDXWVIF-BDAKNGLRSA-N
MW255.29 g/mol
LogP0.34
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 28778404) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID28778404
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccsc1
InChIInChI=1S/C11H13NO4S/c13-8-4-9(11(15)16)12(5-8)10(14)3-7-1-2-17-6-7/h1-2,6,8-9,13H,3-5H2,(H,15,16)/t8-,9+/m1/s1
InChIKeyZTBGDRNXDXWVIF-BDAKNGLRSA-N
XLogP0.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2R,4R)-4-hydroxy-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999448
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
4-hydroxy-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 114351436
(2S,4S)-4-hydroxy-1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 64712990
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349873
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid (CID 28778404) is (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccsc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZTBGDRNXDXWVIF-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-8-4-9(11(15)16)12(5-8)10(14)3-7-1-2-17-6-7/h1-2,6,8-9,13H,3-5H2,(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28778404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).