(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 124688096

IUPAC(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H](C)c1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-6-4-5-9(15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyZXADGSSIXFFBLB-IUCAKERBSA-N
MW298.36 g/mol
LogP1.85
Rot. Bonds4

About (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 124688096) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID124688096
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H](C)c1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-6-4-5-9(15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyZXADGSSIXFFBLB-IUCAKERBSA-N
XLogP1.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99718226
(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610485
[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
CID 124609314
1-[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356399
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]methanone
CID 127940351
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491492
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
(2S)-1-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366168
[4-(aminomethyl)piperidin-1-yl]-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124688093
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176258

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 124688096) is (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CO[C@@H](C)c1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)s1.
What is the InChIKey of (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZXADGSSIXFFBLB-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-6-4-5-9(15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124688096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).