(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid

C14H17NO4 — CID 79000861

IUPAC(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(CC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-3-2-4-10(5-9)6-13(17)15-8-11(16)7-12(15)14(18)19/h2-5,11-12,16H,6-8H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyVABNHOAXXUWDGL-VXGBXAGGSA-N
MW263.29 g/mol
LogP0.58
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 79000861) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID79000861
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(CC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-3-2-4-10(5-9)6-13(17)15-8-11(16)7-12(15)14(18)19/h2-5,11-12,16H,6-8H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyVABNHOAXXUWDGL-VXGBXAGGSA-N
XLogP0.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349873
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66052174
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114427184
(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 62364996

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 79000861) is (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid is Cc1cccc(CC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VABNHOAXXUWDGL-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-3-2-4-10(5-9)6-13(17)15-8-11(16)7-12(15)14(18)19/h2-5,11-12,16H,6-8H2,1H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).