(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole

C13H14BrNO2 — CID 123759738

IUPAC(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole
SMILESBrC1=C2C[C@@H](OCc3ccccc3)C[C@H]2ON1
InChIInChI=1S/C13H14BrNO2/c14-13-11-6-10(7-12(11)17-15-13)16-8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2/t10-,12-/m1/s1
InChIKeyWMMLRFOOYSSTAL-ZYHUDNBSSA-N
MW296.16 g/mol
LogP2.88
Rot. Bonds3

About (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole

(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole (PubChem CID 123759738) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole
PubChem CID123759738
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole
SMILESBrC1=C2C[C@@H](OCc3ccccc3)C[C@H]2ON1
InChIInChI=1S/C13H14BrNO2/c14-13-11-6-10(7-12(11)17-15-13)16-8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2/t10-,12-/m1/s1
InChIKeyWMMLRFOOYSSTAL-ZYHUDNBSSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole with MolForge

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Related Compounds

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CID 12882576
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5-bromo-2-phenylmethoxy-2,3-dihydro-1H-indene
CID 129278102
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
3-phenylmethoxycyclopentan-1-amine
CID 79421215
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
4-phenylmethoxyoxane
CID 66554133
3-phenylmethoxycyclobutane-1-carboximidamide;hydrochloride
CID 126619101
azane;cyclopentyloxymethylbenzene
CID 69411306
(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 58134892
bromozinc(1+);cyclobutyloxymethylbenzene
CID 172994803

Frequently Asked Questions

What is the IUPAC name of (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole?
The IUPAC name of (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole (CID 123759738) is (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole?
The canonical SMILES for (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole is BrC1=C2C[C@@H](OCc3ccccc3)C[C@H]2ON1.
What is the InChIKey of (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole?
The InChIKey is WMMLRFOOYSSTAL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-13-11-6-10(7-12(11)17-15-13)16-8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2/t10-,12-/m1/s1.
What are the key properties of (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole?
(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole has a molecular weight of 296.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 123759738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).