(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C9H16BrNO — CID 125455630

IUPAC(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@@H]1C[C@]2(CBr)CNCC[C@H]2O1
InChIInChI=1S/C9H16BrNO/c1-7-4-9(5-10)6-11-3-2-8(9)12-7/h7-8,11H,2-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyCWPFONWTCAKAJV-HLTSFMKQSA-N
MW234.14 g/mol
LogP1.54
Rot. Bonds1

About (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 125455630) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID125455630
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@@H]1C[C@]2(CBr)CNCC[C@H]2O1
InChIInChI=1S/C9H16BrNO/c1-7-4-9(5-10)6-11-3-2-8(9)12-7/h7-8,11H,2-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyCWPFONWTCAKAJV-HLTSFMKQSA-N
XLogP1.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 125455630) is (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is C[C@@H]1C[C@]2(CBr)CNCC[C@H]2O1.
What is the InChIKey of (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is CWPFONWTCAKAJV-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-7-4-9(5-10)6-11-3-2-8(9)12-7/h7-8,11H,2-6H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 234.14 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-3a-(bromomethyl)-2-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 125455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).