(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

C20H22BrCl2N3O — CID 120760956

IUPAC(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(Cc2ncc(-c3cccc(Br)c3)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20BrN3O.2ClH/c21-16-8-4-7-15(9-16)19-10-23-20(25-19)13-24-11-17(18(22)12-24)14-5-2-1-3-6-14;;/h1-10,17-18H,11-13,22H2;2*1H/t17-,18+;;/m0../s1
InChIKeyCQTZHNICMNJDQB-OAMYOWMRSA-N
MW471.23 g/mol
LogP4.87
Rot. Bonds4

About (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride

(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 120760956) has the molecular formula C20H22BrCl2N3O and a molecular weight of 471.23 g/mol. Its IUPAC name is (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID120760956
Molecular FormulaC20H22BrCl2N3O
Molecular Weight471.23 g/mol
Exact Mass469.03
IUPAC Name(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(Cc2ncc(-c3cccc(Br)c3)o2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20BrN3O.2ClH/c21-16-8-4-7-15(9-16)19-10-23-20(25-19)13-24-11-17(18(22)12-24)14-5-2-1-3-6-14;;/h1-10,17-18H,11-13,22H2;2*1H/t17-,18+;;/m0../s1
InChIKeyCQTZHNICMNJDQB-OAMYOWMRSA-N
XLogP4.87
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907505
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 119919861
(3S,4R)-4-phenyl-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770297
(3S,4R)-4-phenyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770504
2,6-dimethyl-4-[(5-phenyl-1,3-oxazol-2-yl)methyl]morpholine
CID 51072746
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760875
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120748803
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride (CID 120760956) is (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is Cl.Cl.N[C@@H]1CN(Cc2ncc(-c3cccc(Br)c3)o2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is CQTZHNICMNJDQB-OAMYOWMRSA-N. The full InChI is InChI=1S/C20H20BrN3O.2ClH/c21-16-8-4-7-15(9-16)19-10-23-20(25-19)13-24-11-17(18(22)12-24)14-5-2-1-3-6-14;;/h1-10,17-18H,11-13,22H2;2*1H/t17-,18+;;/m0../s1.
What are the key properties of (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride?
(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 471.23 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 120760956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).