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

C11H18N2O2 — CID 138962715

IUPAC(2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILES[2H][C@H](C(=O)c1nccn1C)[C@@H](O)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/t7-,9-
InChIKeyHTXURJGSYWWAHC-UJMSGYGLSA-N
MW211.28 g/mol
LogP1.40
Rot. Bonds3

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

(2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one (PubChem CID 138962715) has the molecular formula C11H18N2O2 and a molecular weight of 211.28 g/mol. Its IUPAC name is (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
PubChem CID138962715
Molecular FormulaC11H18N2O2
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILES[2H][C@H](C(=O)c1nccn1C)[C@@H](O)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/t7-,9-
InChIKeyHTXURJGSYWWAHC-UJMSGYGLSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one 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

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
(R,R)-2-Deutero-3-hydroxy-4,4-dimethyl-1-(1-methyl-1H-imidazol-2-yl)pentan-1-one
CID 138962699
3-Ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 155935176

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The IUPAC name of (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one (CID 138962715) is (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one.
What is the SMILES notation for (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The canonical SMILES for (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one is [2H][C@H](C(=O)c1nccn1C)[C@@H](O)C(C)(C)C.
What is the InChIKey of (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The InChIKey is HTXURJGSYWWAHC-UJMSGYGLSA-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/t7-,9-.
What are the key properties of (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one?
(2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one has a molecular weight of 211.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-deuterio-3-hydroxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one is sourced from PubChem (CID 138962715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).