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

C17H25Cl2N3O — CID 120758486

IUPAC[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCc1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)oc1C.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-12-13(2)21-17(19-12)11-20-9-15(8-18)16(10-20)14-6-4-3-5-7-14;;/h3-7,15-16H,8-11,18H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyLXDRCVCJDHWPFB-AFMFUHLNSA-N
MW358.31 g/mol
LogP3.31
Rot. Bonds4

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

[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 120758486) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID120758486
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCc1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)oc1C.Cl.Cl
InChIInChI=1S/C17H23N3O.2ClH/c1-12-13(2)21-17(19-12)11-20-9-15(8-18)16(10-20)14-6-4-3-5-7-14;;/h3-7,15-16H,8-11,18H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyLXDRCVCJDHWPFB-AFMFUHLNSA-N
XLogP3.31
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-1-[(4-methyl-2-propyl-1,3-oxazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 138056631
[(3R,4R)-4-phenyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758554
[(3R,4R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760178
[(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769359
[(3R,4R)-1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769600
[(3R,4R)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120758297
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961231
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769604

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride (CID 120758486) is [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is Cc1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)oc1C.Cl.Cl.
What is the InChIKey of [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is LXDRCVCJDHWPFB-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c1-12-13(2)21-17(19-12)11-20-9-15(8-18)16(10-20)14-6-4-3-5-7-14;;/h3-7,15-16H,8-11,18H2,1-2H3;2*1H/t15-,16+;;/m1../s1.
What are the key properties of [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride?
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120758486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).