(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

C19H19NO4 — CID 70756701

IUPAC(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-17(21)14(9-12)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyVTKPCQNCUJIVNI-JKSUJKDBSA-N
MW325.36 g/mol
LogP2.64
Rot. Bonds3

About (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70756701) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70756701
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H19NO4/c1-12-7-8-17(21)14(9-12)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyVTKPCQNCUJIVNI-JKSUJKDBSA-N
XLogP2.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 70756701) is (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is Cc1ccc(O)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is VTKPCQNCUJIVNI-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-7-8-17(21)14(9-12)18(22)20-10-15(16(11-20)19(23)24)13-5-3-2-4-6-13/h2-9,15-16,21H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-hydroxy-5-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70756701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).