[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine

C21H23N3O — CID 120967267

IUPAC[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc(-c3ccccc3)on2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O/c22-12-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-11-21(25-23-19)17-9-5-2-6-10-17/h1-11,18,20H,12-15,22H2/t18-,20+/m1/s1
InChIKeyZSIWOJWWKPBCCK-QUCCMNQESA-N
MW333.44 g/mol
LogP3.52
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine

[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 120967267) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID120967267
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc(-c3ccccc3)on2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O/c22-12-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-11-21(25-23-19)17-9-5-2-6-10-17/h1-11,18,20H,12-15,22H2/t18-,20+/m1/s1
InChIKeyZSIWOJWWKPBCCK-QUCCMNQESA-N
XLogP3.52
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine (CID 120967267) is [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2cc(-c3ccccc3)on2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is ZSIWOJWWKPBCCK-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23N3O/c22-12-18-13-24(15-20(18)16-7-3-1-4-8-16)14-19-11-21(25-23-19)17-9-5-2-6-10-17/h1-11,18,20H,12-15,22H2/t18-,20+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 333.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120967267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).