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

C13H14BrNO2 — CID 58134892

IUPAC(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESBrC1=NO[C@@H]2C[C@@H](OCc3ccccc3)C[C@H]12
InChIInChI=1S/C13H14BrNO2/c14-13-11-6-10(7-12(11)17-15-13)16-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m0/s1
InChIKeyCSWVWFUQCKGLMI-SDDRHHMPSA-N
MW296.16 g/mol
LogP3.09
Rot. Bonds3

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

(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 58134892) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID58134892
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESBrC1=NO[C@@H]2C[C@@H](OCc3ccccc3)C[C@H]12
InChIInChI=1S/C13H14BrNO2/c14-13-11-6-10(7-12(11)17-15-13)16-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m0/s1
InChIKeyCSWVWFUQCKGLMI-SDDRHHMPSA-N
XLogP3.09
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134965
(1R,3R,5R,6S)-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 122403458
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3aR,4R,6S,7aR)-3,3,4-trichloro-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 135005298
4-phenylmethoxyoxane
CID 66554133
(1S,2S,4R)-2-fluoro-4-phenylmethoxycyclopentan-1-ol
CID 67957108
azane;cyclopentyloxymethylbenzene
CID 69411306
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 58134892) is (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is BrC1=NO[C@@H]2C[C@@H](OCc3ccccc3)C[C@H]12.
What is the InChIKey of (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is CSWVWFUQCKGLMI-SDDRHHMPSA-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/h1-5,10-12H,6-8H2/t10-,11-,12+/m0/s1.
What are the key properties of (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
(3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 296.16 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 58134892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).