(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one

C13H12ClNO3 — CID 12037566

IUPAC(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21
InChIInChI=1S/C13H12ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,10,12,17H,6H2,1H3/t10-,12+,13+/m1/s1
InChIKeyQECRAIAZSHTUIG-WXHSDQCUSA-N
MW265.70 g/mol
LogP1.78
Rot. Bonds1

About (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one

(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (PubChem CID 12037566) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
PubChem CID12037566
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21
InChIInChI=1S/C13H12ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,10,12,17H,6H2,1H3/t10-,12+,13+/m1/s1
InChIKeyQECRAIAZSHTUIG-WXHSDQCUSA-N
XLogP1.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one with MolForge

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Related Compounds

(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
CID 168300893
(3aR,4S,6R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127040136
Dumzzysucmkwea-julqrohosa-
CID 10563784
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Xcixvmmkkxbqlf-kgylqxtdsa-
CID 10704673
Qecraiazshtuig-kgylqxtdsa-
CID 10730428
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Ryadyblblxrekx-kwcyvhtrsa-
CID 10847943
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
Oczyqgaarkyqjv-wxhsdqcusa-
CID 12037565
Xcixvmmkkxbqlf-wxhsdqcusa-
CID 12037568
Dumzzysucmkwea-vcdkrkbesa-
CID 12037571

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (CID 12037566) is (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is C[C@]1(O)CC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21.
What is the InChIKey of (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The InChIKey is QECRAIAZSHTUIG-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,10,12,17H,6H2,1H3/t10-,12+,13+/m1/s1.
What are the key properties of (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
(3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one has a molecular weight of 265.70 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3-(4-chlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12037566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).