(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C13H14N2O2 — CID 175214367

IUPAC(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccccc2N)C1=O
InChIInChI=1S/C13H14N2O2/c1-15-9-8-13(17,12(15)16)7-6-10-4-2-3-5-11(10)14/h2-5,17H,8-9,14H2,1H3/t13-/m0/s1
InChIKeySNKFJBHZCYYUFD-ZDUSSCGKSA-N
MW230.27 g/mol
LogP0.21
Rot. Bonds

About (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 175214367) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID175214367
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccccc2N)C1=O
InChIInChI=1S/C13H14N2O2/c1-15-9-8-13(17,12(15)16)7-6-10-4-2-3-5-11(10)14/h2-5,17H,8-9,14H2,1H3/t13-/m0/s1
InChIKeySNKFJBHZCYYUFD-ZDUSSCGKSA-N
XLogP0.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 175214367) is (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2ccccc2N)C1=O.
What is the InChIKey of (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is SNKFJBHZCYYUFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-9-8-13(17,12(15)16)7-6-10-4-2-3-5-11(10)14/h2-5,17H,8-9,14H2,1H3/t13-/m0/s1.
What are the key properties of (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-aminophenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 175214367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).