(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one

C11H14N2O — CID 97355958

IUPAC(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one
SMILESC[C@@H]1C[C@@H](c2ccccc2N)C(=O)N1
InChIInChI=1S/C11H14N2O/c1-7-6-9(11(14)13-7)8-4-2-3-5-10(8)12/h2-5,7,9H,6,12H2,1H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyKRWZJDIYEBOJSW-APPZFPTMSA-N
MW190.25 g/mol
LogP1.26
Rot. Bonds1

About (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one

(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one (PubChem CID 97355958) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one
PubChem CID97355958
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one
SMILESC[C@@H]1C[C@@H](c2ccccc2N)C(=O)N1
InChIInChI=1S/C11H14N2O/c1-7-6-9(11(14)13-7)8-4-2-3-5-10(8)12/h2-5,7,9H,6,12H2,1H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyKRWZJDIYEBOJSW-APPZFPTMSA-N
XLogP1.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one (CID 97355958) is (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one is C[C@@H]1C[C@@H](c2ccccc2N)C(=O)N1.
What is the InChIKey of (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one?
The InChIKey is KRWZJDIYEBOJSW-APPZFPTMSA-N. The full InChI is InChI=1S/C11H14N2O/c1-7-6-9(11(14)13-7)8-4-2-3-5-10(8)12/h2-5,7,9H,6,12H2,1H3,(H,13,14)/t7-,9+/m1/s1.
What are the key properties of (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one?
(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one has a molecular weight of 190.25 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 97355958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).