(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one

C11H18N2O2 — CID 138962699

IUPAC(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILES[2H]O[C@H]([C@@H]([2H])C(=O)c1nccn1C)C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9(15)7-8(14)10-12-5-6-13(10)4/h5-6,9,15H,7H2,1-4H3/t9-/m1/s1/i7D,15D/t7-,9+/m0
InChIKeyHTXURJGSYWWAHC-RFPZUHLDSA-N
MW212.29 g/mol
LogP1.40
Rot. Bonds4

About (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one

(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one (PubChem CID 138962699) has the molecular formula C11H18N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
PubChem CID138962699
Molecular FormulaC11H18N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILES[2H]O[C@H]([C@@H]([2H])C(=O)c1nccn1C)C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9(15)7-8(14)10-12-5-6-13(10)4/h5-6,9,15H,7H2,1-4H3/t9-/m1/s1/i7D,15D/t7-,9+/m0
InChIKeyHTXURJGSYWWAHC-RFPZUHLDSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one with MolForge

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Related Compounds

4,4-Dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 10512030
4,4,4-Trifluoro-3-hydroxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 178337121
2,3,3-Trimethyl-1-(1-methylimidazol-2-yl)butan-1-one
CID 10726487
3-Hydroxy-1-(1-methyl-1H-imidazol-2-yl)butan-1-one
CID 46856530
(S)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856532
3-Hydroxy-1-(1-methyl-1H-imidazol-2-yl)octan-1-one
CID 46856533
(R)-3-Hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856535
3-Hydroxy-1-(1-isopropyl-1H-imidazol-2-yl)-1-butanone
CID 46856536
3-Hydroxy-4-methyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 46856542
3-Methoxy-1-(1-methylimidazol-2-yl)butan-1-one
CID 104249550
(S,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962715
3-Ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 155935176

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The IUPAC name of (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one (CID 138962699) is (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one.
What is the SMILES notation for (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The canonical SMILES for (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one is [2H]O[C@H]([C@@H]([2H])C(=O)c1nccn1C)C(C)(C)C.
What is the InChIKey of (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The InChIKey is HTXURJGSYWWAHC-RFPZUHLDSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)9(15)7-8(14)10-12-5-6-13(10)4/h5-6,9,15H,7H2,1-4H3/t9-/m1/s1/i7D,15D/t7-,9+/m0.
What are the key properties of (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
(2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-deuterio-3-deuteriooxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one is sourced from PubChem (CID 138962699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).