(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C11H15N3O3S — CID 54962470

IUPAC(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(CNC(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-7-12-5-8(18-7)6-13-11(17)14-4-2-3-9(14)10(15)16/h5,9H,2-4,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyAHIFKJQGDJIUSV-VIFPVBQESA-N
MW269.33 g/mol
LogP1.21
Rot. Bonds3

About (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54962470) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID54962470
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(CNC(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-7-12-5-8(18-7)6-13-11(17)14-4-2-3-9(14)10(15)16/h5,9H,2-4,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyAHIFKJQGDJIUSV-VIFPVBQESA-N
XLogP1.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,3-Dicyclohexyl-ureido)-thiazol-5-yl-methyl]-pyrrolidine-2(R)-carboxylic acid
CID 57883891
(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721304
(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721338
1-[[2-(Dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 76724101
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 94948782
(2S)-3-methyl-2-[[methyl-[[2-[(1S)-2-methylcyclopropyl]-1,3-thiazol-5-yl]methyl]carbamoyl]amino]butanoic acid
CID 163879243
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 54962424
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962471
(4R)-3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54962521
2-Methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962523
3-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54963115

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 54962470) is (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is Cc1ncc(CNC(=O)N2CCC[C@H]2C(=O)O)s1.
What is the InChIKey of (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHIFKJQGDJIUSV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7-12-5-8(18-7)6-13-11(17)14-4-2-3-9(14)10(15)16/h5,9H,2-4,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54962470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).