(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C11H15N3O3S — CID 78927419

IUPAC(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCCc1nccs1
InChIInChI=1S/C11H15N3O3S/c15-10(16)8-2-1-6-14(8)11(17)13-4-3-9-12-5-7-18-9/h5,7-8H,1-4,6H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyUDNHWMIBWUPBMP-QMMMGPOBSA-N
MW269.33 g/mol
LogP0.94
Rot. Bonds4

About (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78927419) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID78927419
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCCc1nccs1
InChIInChI=1S/C11H15N3O3S/c15-10(16)8-2-1-6-14(8)11(17)13-4-3-9-12-5-7-18-9/h5,7-8H,1-4,6H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyUDNHWMIBWUPBMP-QMMMGPOBSA-N
XLogP0.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55174454
(2S,4R)-4-hydroxy-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842201
1-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185230
(2S)-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954110
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
(2S)-1-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114184444
1-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103009203
(2R)-1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 65231667
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78930077
(2R)-1-[2-(2-methylphenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79756204
(4R)-3-(1,3-thiazol-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54963071
1-N-(3,3-diphenylpropyl)-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 42961197

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 78927419) is (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NCCc1nccs1.
What is the InChIKey of (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UDNHWMIBWUPBMP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-10(16)8-2-1-6-14(8)11(17)13-4-3-9-12-5-7-18-9/h5,7-8H,1-4,6H2,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78927419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).