(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid

C12H15NO4 — CID 71508393

IUPAC(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@@]2(O)CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)12(16)6-10(11(14)15)13-7-12/h2-5,10,13,16H,6-7H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyKYQOVRYJYCEKSL-JQWIXIFHSA-N
MW237.25 g/mol
LogP0.33
Rot. Bonds3

About (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 71508393) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID71508393
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@@]2(O)CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)12(16)6-10(11(14)15)13-7-12/h2-5,10,13,16H,6-7H2,1H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyKYQOVRYJYCEKSL-JQWIXIFHSA-N
XLogP0.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 71508393) is (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccc([C@@]2(O)CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KYQOVRYJYCEKSL-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-9-4-2-8(3-5-9)12(16)6-10(11(14)15)13-7-12/h2-5,10,13,16H,6-7H2,1H3,(H,14,15)/t10-,12-/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71508393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).