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

C22H25N3O — CID 120759955

IUPAC[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(-c2cc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)on2)cc1
InChIInChI=1S/C22H25N3O/c1-16-7-9-18(10-8-16)22-11-20(26-24-22)14-25-13-19(12-23)21(15-25)17-5-3-2-4-6-17/h2-11,19,21H,12-15,23H2,1H3/t19-,21+/m1/s1
InChIKeyBPFLFCBNSZQQGQ-CTNGQTDRSA-N
MW347.46 g/mol
LogP3.82
Rot. Bonds5

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

[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120759955) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120759955
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(-c2cc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)on2)cc1
InChIInChI=1S/C22H25N3O/c1-16-7-9-18(10-8-16)22-11-20(26-24-22)14-25-13-19(12-23)21(15-25)17-5-3-2-4-6-17/h2-11,19,21H,12-15,23H2,1H3/t19-,21+/m1/s1
InChIKeyBPFLFCBNSZQQGQ-CTNGQTDRSA-N
XLogP3.82
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120759955) is [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is Cc1ccc(-c2cc(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)on2)cc1.
What is the InChIKey of [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is BPFLFCBNSZQQGQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-7-9-18(10-8-16)22-11-20(26-24-22)14-25-13-19(12-23)21(15-25)17-5-3-2-4-6-17/h2-11,19,21H,12-15,23H2,1H3/t19-,21+/m1/s1.
What are the key properties of [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 347.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120759955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).