3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone

C14H15BrClNO — CID 103827020

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C14H15BrClNO/c15-12-4-11(5-13(16)6-12)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2
InChIKeyVMHJPDVEQJMEDL-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.97
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone (PubChem CID 103827020) has the molecular formula C14H15BrClNO and a molecular weight of 328.64 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
PubChem CID103827020
Molecular FormulaC14H15BrClNO
Molecular Weight328.64 g/mol
Exact Mass327.00
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C14H15BrClNO/c15-12-4-11(5-13(16)6-12)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2
InChIKeyVMHJPDVEQJMEDL-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-5-chlorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103827056
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3-bromo-5-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103827075
(3-bromo-5-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103827047
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
(3-bromo-5-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110633275
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone (CID 103827020) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone is O=C(c1cc(Cl)cc(Br)c1)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone?
The InChIKey is VMHJPDVEQJMEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO/c15-12-4-11(5-13(16)6-12)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone has a molecular weight of 328.64 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone is sourced from PubChem (CID 103827020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).