(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone

C32H36Br2N2O6 — CID 159132884

IUPAC(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone
SMILESO=C1C(C2(O)CCC2)C[C@H]2CO[C@H](c3ccc(Br)cc3)N12.O=C1CCC1.O=C1CCC2CO[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C16H18BrNO3.C12H12BrNO2.C4H6O/c17-11-4-2-10(3-5-11)15-18-12(9-21-15)8-13(14(18)19)16(20)6-1-7-16;13-9-3-1-8(2-4-9)12-14-10(7-16-12)5-6-11(14)15;5-4-2-1-3-4/h2-5,12-13,15,20H,1,6-9H2;1-4,10,12H,5-7H2;1-3H2/t12-,13?,15+;10?,12-;/m01./s1
InChIKeyKHCSKTVOUGZZMB-FCMMIMFPSA-N
MW704.46 g/mol
LogP5.82
Rot. Bonds3

About (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone

(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone (PubChem CID 159132884) has the molecular formula C32H36Br2N2O6 and a molecular weight of 704.46 g/mol. Its IUPAC name is (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone.

Molecular Properties

Compound Name(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone
PubChem CID159132884
Molecular FormulaC32H36Br2N2O6
Molecular Weight704.46 g/mol
Exact Mass702.09
IUPAC Name(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone
SMILESO=C1C(C2(O)CCC2)C[C@H]2CO[C@H](c3ccc(Br)cc3)N12.O=C1CCC1.O=C1CCC2CO[C@H](c3ccc(Br)cc3)N12
InChIInChI=1S/C16H18BrNO3.C12H12BrNO2.C4H6O/c17-11-4-2-10(3-5-11)15-18-12(9-21-15)8-13(14(18)19)16(20)6-1-7-16;13-9-3-1-8(2-4-9)12-14-10(7-16-12)5-6-11(14)15;5-4-2-1-3-4/h2-5,12-13,15,20H,1,6-9H2;1-4,10,12H,5-7H2;1-3H2/t12-,13?,15+;10?,12-;/m01./s1
InChIKeyKHCSKTVOUGZZMB-FCMMIMFPSA-N
XLogP5.82
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone?
The IUPAC name of (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone (CID 159132884) is (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone.
What is the SMILES notation for (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone?
The canonical SMILES for (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone is O=C1C(C2(O)CCC2)C[C@H]2CO[C@H](c3ccc(Br)cc3)N12.O=C1CCC1.O=C1CCC2CO[C@H](c3ccc(Br)cc3)N12.
What is the InChIKey of (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone?
The InChIKey is KHCSKTVOUGZZMB-FCMMIMFPSA-N. The full InChI is InChI=1S/C16H18BrNO3.C12H12BrNO2.C4H6O/c17-11-4-2-10(3-5-11)15-18-12(9-21-15)8-13(14(18)19)16(20)6-1-7-16;13-9-3-1-8(2-4-9)12-14-10(7-16-12)5-6-11(14)15;5-4-2-1-3-4/h2-5,12-13,15,20H,1,6-9H2;1-4,10,12H,5-7H2;1-3H2/t12-,13?,15+;10?,12-;/m01./s1.
What are the key properties of (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone?
(3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone has a molecular weight of 704.46 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(4-bromophenyl)-6-(1-hydroxycyclobutyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-3-(4-bromophenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;cyclobutanone is sourced from PubChem (CID 159132884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).