(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine

C22H24BrN3O2 — CID 12050202

IUPAC(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIInChI=1S/C22H24BrN3O2/c1-27-21-8-7-17(23)11-20(21)22-25-19(15-28-22)12-24-18-9-10-26(14-18)13-16-5-3-2-4-6-16/h2-8,11,15,18,24H,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyNPLOIWFMUHLKNW-GOSISDBHSA-N
MW442.36 g/mol
LogP4.48
Rot. Bonds7

About (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine

(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine (PubChem CID 12050202) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
PubChem CID12050202
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIInChI=1S/C22H24BrN3O2/c1-27-21-8-7-17(23)11-20(21)22-25-19(15-28-22)12-24-18-9-10-26(14-18)13-16-5-3-2-4-6-16/h2-8,11,15,18,24H,9-10,12-14H2,1H3/t18-/m1/s1
InChIKeyNPLOIWFMUHLKNW-GOSISDBHSA-N
XLogP4.48
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine (CID 12050202) is (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine is COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1.
What is the InChIKey of (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine?
The InChIKey is NPLOIWFMUHLKNW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-27-21-8-7-17(23)11-20(21)22-25-19(15-28-22)12-24-18-9-10-26(14-18)13-16-5-3-2-4-6-16/h2-8,11,15,18,24H,9-10,12-14H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine?
(3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine has a molecular weight of 442.36 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 12050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).