1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone

C12H14BrNO2 — CID 25097854

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)C1CC2CNCC2C1
InChIInChI=1S/C12H14BrNO2/c13-10-1-2-16-12(10)11(15)7-3-8-5-14-6-9(8)4-7/h1-2,7-9,14H,3-6H2
InChIKeyWBKGDRZBFJFCPR-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.47
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone (PubChem CID 25097854) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone
PubChem CID25097854
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)C1CC2CNCC2C1
InChIInChI=1S/C12H14BrNO2/c13-10-1-2-16-12(10)11(15)7-3-8-5-14-6-9(8)4-7/h1-2,7-9,14H,3-6H2
InChIKeyWBKGDRZBFJFCPR-UHFFFAOYSA-N
XLogP2.47
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone (CID 25097854) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone is O=C(c1occc1Br)C1CC2CNCC2C1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone?
The InChIKey is WBKGDRZBFJFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-1-2-16-12(10)11(15)7-3-8-5-14-6-9(8)4-7/h1-2,7-9,14H,3-6H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone has a molecular weight of 284.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone is sourced from PubChem (CID 25097854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).