(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid

C13H19N3O4 — CID 64714932

IUPAC(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-7-10(8(2)15(3)14-7)5-12(18)16-6-9(17)4-11(16)13(19)20/h9,11,17H,4-6H2,1-3H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyAIGHEUKNKTXYLZ-ONGXEEELSA-N
MW281.31 g/mol
LogP-0.37
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714932) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID64714932
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-7-10(8(2)15(3)14-7)5-12(18)16-6-9(17)4-11(16)13(19)20/h9,11,17H,4-6H2,1-3H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyAIGHEUKNKTXYLZ-ONGXEEELSA-N
XLogP-0.37
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43356916
4-hydroxy-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79233469
1-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129346094
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129372691
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 100719657
5-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 122117892
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031336
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 64714932) is (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1nn(C)c(C)c1CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AIGHEUKNKTXYLZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7-10(8(2)15(3)14-7)5-12(18)16-6-9(17)4-11(16)13(19)20/h9,11,17H,4-6H2,1-3H3,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).