benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate

C15H18BrNO3 — CID 155929864

IUPACbenzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2OCC[C@]2(Br)C1
InChIInChI=1S/C15H18BrNO3/c16-15-7-9-19-13(15)6-8-17(11-15)14(18)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-/m0/s1
InChIKeyPQWRIZIMSQPKAG-ZFWWWQNUSA-N
MW340.22 g/mol
LogP2.95
Rot. Bonds2

About benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate

benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate (PubChem CID 155929864) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate
PubChem CID155929864
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namebenzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2OCC[C@]2(Br)C1
InChIInChI=1S/C15H18BrNO3/c16-15-7-9-19-13(15)6-8-17(11-15)14(18)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-/m0/s1
InChIKeyPQWRIZIMSQPKAG-ZFWWWQNUSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
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3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
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benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate (CID 155929864) is benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2OCC[C@]2(Br)C1.
What is the InChIKey of benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate?
The InChIKey is PQWRIZIMSQPKAG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-15-7-9-19-13(15)6-8-17(11-15)14(18)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-/m0/s1.
What are the key properties of benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate?
benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 155929864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).