(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C16H22BrNO — CID 125458785

IUPAC(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESC[C@@H]1C[C@]2(CBr)CN(Cc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C16H22BrNO/c1-13-9-16(11-17)12-18(8-7-15(16)19-13)10-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+,16+/m1/s1
InChIKeyWWLGXDWHVFXAPZ-KBMXLJTQSA-N
MW324.26 g/mol
LogP3.45
Rot. Bonds3

About (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 125458785) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID125458785
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESC[C@@H]1C[C@]2(CBr)CN(Cc3ccccc3)CC[C@@H]2O1
InChIInChI=1S/C16H22BrNO/c1-13-9-16(11-17)12-18(8-7-15(16)19-13)10-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+,16+/m1/s1
InChIKeyWWLGXDWHVFXAPZ-KBMXLJTQSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3aS,7aR)-5-benzyl-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methanol
CID 125458660
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877
(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 639290
3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
(1-benzyl-3-cyclopentylpyrrolidin-3-yl)methanamine
CID 83825709
N-[(3-benzyl-3-azabicyclo[4.1.0]heptan-1-yl)methyl]-N-phenylpropanamide
CID 23449356
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
6-benzyl-2-(bromomethyl)-6-azaspiro[3.4]octane
CID 71650612
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 125458785) is (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is C[C@@H]1C[C@]2(CBr)CN(Cc3ccccc3)CC[C@@H]2O1.
What is the InChIKey of (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is WWLGXDWHVFXAPZ-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-13-9-16(11-17)12-18(8-7-15(16)19-13)10-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 324.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 125458785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).