benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C25H22BrNO5 — CID 166335812

IUPACbenzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc(=O)c2cc(Br)ccc2o1
InChIInChI=1S/C25H22BrNO5/c26-17-9-10-22-18(12-17)21(28)13-23(32-22)24(29)27-19-8-4-7-16(19)11-20(27)25(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,16,19-20H,4,7-8,11,14H2/t16-,19-,20-/m0/s1
InChIKeyKZAWPUDNIXDRNJ-VDGAXYAQSA-N
MW496.36 g/mol
LogP4.68
Rot. Bonds4

About benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 166335812) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID166335812
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Namebenzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc(=O)c2cc(Br)ccc2o1
InChIInChI=1S/C25H22BrNO5/c26-17-9-10-22-18(12-17)21(28)13-23(32-22)24(29)27-19-8-4-7-16(19)11-20(27)25(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,16,19-20H,4,7-8,11,14H2/t16-,19-,20-/m0/s1
InChIKeyKZAWPUDNIXDRNJ-VDGAXYAQSA-N
XLogP4.68
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 166335812) is benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc(=O)c2cc(Br)ccc2o1.
What is the InChIKey of benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is KZAWPUDNIXDRNJ-VDGAXYAQSA-N. The full InChI is InChI=1S/C25H22BrNO5/c26-17-9-10-22-18(12-17)21(28)13-23(32-22)24(29)27-19-8-4-7-16(19)11-20(27)25(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,16,19-20H,4,7-8,11,14H2/t16-,19-,20-/m0/s1.
What are the key properties of benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 496.36 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,6aS)-1-(6-bromo-4-oxochromene-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 166335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).