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

C14H18BrN — CID 155905023

IUPAC(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESBrC1CC[C@@H]2CCN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C14H18BrN/c15-13-7-6-12-8-9-16(14(12)13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13?,14+/m1/s1
InChIKeyFFBAFPIPQACUQD-YIOYIWSBSA-N
MW280.21 g/mol
LogP3.43
Rot. Bonds2

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

(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (PubChem CID 155905023) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
PubChem CID155905023
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESBrC1CC[C@@H]2CCN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C14H18BrN/c15-13-7-6-12-8-9-16(14(12)13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13?,14+/m1/s1
InChIKeyFFBAFPIPQACUQD-YIOYIWSBSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

(3aR,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-amine
CID 162367950
(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine
CID 155414561
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
CID 84679202
(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 18717968
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
1-benzyl-N-methylazetidin-2-amine
CID 57429452
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The IUPAC name of (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (CID 155905023) is (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is BrC1CC[C@@H]2CCN(Cc3ccccc3)[C@H]12.
What is the InChIKey of (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The InChIKey is FFBAFPIPQACUQD-YIOYIWSBSA-N. The full InChI is InChI=1S/C14H18BrN/c15-13-7-6-12-8-9-16(14(12)13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13?,14+/m1/s1.
What are the key properties of (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole has a molecular weight of 280.21 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is sourced from PubChem (CID 155905023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).