methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C15H16BrNO3 — CID 102039177

IUPACmethyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C15H16BrNO3/c1-20-15(19)14-10-6-7-11(18)12(10)13(17-14)8-2-4-9(16)5-3-8/h2-5,10,12-14,17H,6-7H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyDFQDGAGWJMIZKQ-ZZVYKPCYSA-N
MW338.20 g/mol
LogP2.23
Rot. Bonds2

About methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 102039177) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID102039177
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C15H16BrNO3/c1-20-15(19)14-10-6-7-11(18)12(10)13(17-14)8-2-4-9(16)5-3-8/h2-5,10,12-14,17H,6-7H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyDFQDGAGWJMIZKQ-ZZVYKPCYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 102039177) is methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)CC[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is DFQDGAGWJMIZKQ-ZZVYKPCYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-20-15(19)14-10-6-7-11(18)12(10)13(17-14)8-2-4-9(16)5-3-8/h2-5,10,12-14,17H,6-7H2,1H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 102039177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).