(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride

C11H15ClN2O — CID 169438868

IUPAC(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1ccc([C@H]2OC(N)=N[C@H]2C)cc1
InChIInChI=1S/C11H14N2O.ClH/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10;/h3-6,8,10H,1-2H3,(H2,12,13);1H/t8-,10-;/m0./s1/i1D3;
InChIKeyOEXHLELNSSWODA-RLAXCEPESA-N
MW229.73 g/mol
LogP2.19
Rot. Bonds2

About (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride

(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride (PubChem CID 169438868) has the molecular formula C11H15ClN2O and a molecular weight of 229.73 g/mol. Its IUPAC name is (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride
PubChem CID169438868
Molecular FormulaC11H15ClN2O
Molecular Weight229.73 g/mol
Exact Mass229.11
IUPAC Name(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1ccc([C@H]2OC(N)=N[C@H]2C)cc1
InChIInChI=1S/C11H14N2O.ClH/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10;/h3-6,8,10H,1-2H3,(H2,12,13);1H/t8-,10-;/m0./s1/i1D3;
InChIKeyOEXHLELNSSWODA-RLAXCEPESA-N
XLogP2.19
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride?
The IUPAC name of (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride (CID 169438868) is (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride.
What is the SMILES notation for (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride?
The canonical SMILES for (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride is Cl.[2H]C([2H])([2H])c1ccc([C@H]2OC(N)=N[C@H]2C)cc1.
What is the InChIKey of (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride?
The InChIKey is OEXHLELNSSWODA-RLAXCEPESA-N. The full InChI is InChI=1S/C11H14N2O.ClH/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10;/h3-6,8,10H,1-2H3,(H2,12,13);1H/t8-,10-;/m0./s1/i1D3;.
What are the key properties of (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride?
(4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride has a molecular weight of 229.73 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-5-[4-(trideuteriomethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine;hydrochloride is sourced from PubChem (CID 169438868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).