1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride

C15H22ClNO — CID 71750583

IUPAC1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCl.[2H]C1([2H])N(C(CC)C(=O)c2ccc(C)cc2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H21NO.ClH/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13;/h6-9,14H,3-5,10-11H2,1-2H3;1H/i4D2,5D2,10D2,11D2;
InChIKeyKGZQAHAZFKZPTL-FNVMJRNMSA-N
MW275.85 g/mol
LogP3.47
Rot. Bonds4

About 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride

1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride (PubChem CID 71750583) has the molecular formula C15H22ClNO and a molecular weight of 275.85 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride
PubChem CID71750583
Molecular FormulaC15H22ClNO
Molecular Weight275.85 g/mol
Exact Mass275.19
IUPAC Name1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCl.[2H]C1([2H])N(C(CC)C(=O)c2ccc(C)cc2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H21NO.ClH/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13;/h6-9,14H,3-5,10-11H2,1-2H3;1H/i4D2,5D2,10D2,11D2;
InChIKeyKGZQAHAZFKZPTL-FNVMJRNMSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride (CID 71750583) is 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride is Cl.[2H]C1([2H])N(C(CC)C(=O)c2ccc(C)cc2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is KGZQAHAZFKZPTL-FNVMJRNMSA-N. The full InChI is InChI=1S/C15H21NO.ClH/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13;/h6-9,14H,3-5,10-11H2,1-2H3;1H/i4D2,5D2,10D2,11D2;.
What are the key properties of 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride?
1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 275.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 71750583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).