(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one

C14H15BrO3 — CID 101493378

IUPAC(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one
SMILESCC(=O)[C@H]1[C@H](c2ccc(Br)cc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C14H15BrO3/c1-8(16)13-11(7-12(17)14(13,2)18)9-3-5-10(15)6-4-9/h3-6,11,13,18H,7H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyOACMIIBKRVQWGC-UBHSHLNASA-N
MW311.18 g/mol
LogP2.46
Rot. Bonds2

About (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one

(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one (PubChem CID 101493378) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one
PubChem CID101493378
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one
SMILESCC(=O)[C@H]1[C@H](c2ccc(Br)cc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C14H15BrO3/c1-8(16)13-11(7-12(17)14(13,2)18)9-3-5-10(15)6-4-9/h3-6,11,13,18H,7H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyOACMIIBKRVQWGC-UBHSHLNASA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-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

(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
CID 101493379
(3aR,4R,5S,6aR)-4-acetyl-5-(4-bromophenyl)-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729186
(1R,2S,3aR,7aR)-1-acetyl-2-(4-bromophenyl)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 101729191
(4R)-4-(4-bromophenyl)-2-hydroxy-3-methylcyclopent-2-en-1-one
CID 139255362
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
CID 154715736
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 154716350
(1S,5S,6R,7R)-7-(4-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
CID 101465212
(1S,5S,6R,7R)-7-(3-bromophenyl)-5-hydroxy-8-oxobicyclo[3.2.1]octane-6-carbaldehyde
CID 101465214

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one (CID 101493378) is (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one is CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)CC(=O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one?
The InChIKey is OACMIIBKRVQWGC-UBHSHLNASA-N. The full InChI is InChI=1S/C14H15BrO3/c1-8(16)13-11(7-12(17)14(13,2)18)9-3-5-10(15)6-4-9/h3-6,11,13,18H,7H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one?
(2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one has a molecular weight of 311.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-acetyl-4-(4-bromophenyl)-2-hydroxy-2-methylcyclopentan-1-one is sourced from PubChem (CID 101493378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).