(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

C15H19NO3 — CID 129452513

IUPAC(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)10-6-4-9(5-7-10)11-8-16-13(17)12(11)14(18)19/h4-7,11-12H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyYVBIPAMGEIVXOI-NWDGAFQWSA-N
MW261.32 g/mol
LogP1.90
Rot. Bonds2

About (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 129452513) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID129452513
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)10-6-4-9(5-7-10)11-8-16-13(17)12(11)14(18)19/h4-7,11-12H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyYVBIPAMGEIVXOI-NWDGAFQWSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 129452513) is (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is CC(C)(C)c1ccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YVBIPAMGEIVXOI-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)10-6-4-9(5-7-10)11-8-16-13(17)12(11)14(18)19/h4-7,11-12H,8H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129452513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).