(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one

C21H27N2OP — CID 143290719

IUPAC(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1Cc1ccccc1)Cc1ccccc1P
InChIInChI=1S/C21H27N2OP/c22-18(14-17-9-4-5-11-20(17)25)15-21(24)23-12-6-10-19(23)13-16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,22,25H2/t18-,19?/m1/s1
InChIKeyQTJGLGOYAWTJLA-MRTLOADZSA-N
MW354.43 g/mol
LogP2.68
Rot. Bonds6

About (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one

(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one (PubChem CID 143290719) has the molecular formula C21H27N2OP and a molecular weight of 354.43 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
PubChem CID143290719
Molecular FormulaC21H27N2OP
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1Cc1ccccc1)Cc1ccccc1P
InChIInChI=1S/C21H27N2OP/c22-18(14-17-9-4-5-11-20(17)25)15-21(24)23-12-6-10-19(23)13-16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,22,25H2/t18-,19?/m1/s1
InChIKeyQTJGLGOYAWTJLA-MRTLOADZSA-N
XLogP2.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one (CID 143290719) is (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one is N[C@@H](CC(=O)N1CCCC1Cc1ccccc1)Cc1ccccc1P.
What is the InChIKey of (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one?
The InChIKey is QTJGLGOYAWTJLA-MRTLOADZSA-N. The full InChI is InChI=1S/C21H27N2OP/c22-18(14-17-9-4-5-11-20(17)25)15-21(24)23-12-6-10-19(23)13-16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,22,25H2/t18-,19?/m1/s1.
What are the key properties of (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one?
(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one has a molecular weight of 354.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one is sourced from PubChem (CID 143290719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).