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

C13H18N2O4S — CID 124610485

IUPAC(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCO[C@H](C)c1nc(C)c(C(=O)N2CC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-5-4-9(6-15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyMARPQUKVXUAWBX-BDAKNGLRSA-N
MW298.36 g/mol
LogP1.71
Rot. Bonds4

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

(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610485) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124610485
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCO[C@H](C)c1nc(C)c(C(=O)N2CC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-5-4-9(6-15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyMARPQUKVXUAWBX-BDAKNGLRSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-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
[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491492
[4-(aminomethyl)piperidin-1-yl]-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124688093
(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124688096
[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
CID 124609314
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120742243
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]methanone
CID 127940351
[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72917432
methyl 2-(1-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 79832555
methyl (2S)-2-hydroxy-2-[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetate
CID 97002664
(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99633825

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 124610485) is (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is CO[C@H](C)c1nc(C)c(C(=O)N2CC[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MARPQUKVXUAWBX-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7-10(20-11(14-7)8(2)19-3)12(16)15-5-4-9(6-15)13(17)18/h8-9H,4-6H2,1-3H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).