(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid

C21H25NO4 — CID 57151394

IUPAC(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(O)(C(=O)[C@@]1(C(=O)O)CCCN1)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4/c1-19(2,3)21(26,17(23)20(18(24)25)11-6-12-22-20)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,22,26H,6,11-12H2,1-3H3,(H,24,25)/t20-,21?/m1/s1
InChIKeyFZQVLNCIYFXLNW-VQCQRNETSA-N
MW355.43 g/mol
LogP2.85
Rot. Bonds4

About (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid

(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 57151394) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID57151394
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(O)(C(=O)[C@@]1(C(=O)O)CCCN1)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4/c1-19(2,3)21(26,17(23)20(18(24)25)11-6-12-22-20)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,22,26H,6,11-12H2,1-3H3,(H,24,25)/t20-,21?/m1/s1
InChIKeyFZQVLNCIYFXLNW-VQCQRNETSA-N
XLogP2.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid (CID 57151394) is (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C(O)(C(=O)[C@@]1(C(=O)O)CCCN1)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FZQVLNCIYFXLNW-VQCQRNETSA-N. The full InChI is InChI=1S/C21H25NO4/c1-19(2,3)21(26,17(23)20(18(24)25)11-6-12-22-20)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,22,26H,6,11-12H2,1-3H3,(H,24,25)/t20-,21?/m1/s1.
What are the key properties of (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
(2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-hydroxy-3,3-dimethyl-2-naphthalen-2-ylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57151394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).