benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

C17H22BrNO4 — CID 86334455

IUPACbenzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESCO[C@@]1(CBr)C[C@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H22BrNO4/c1-21-17(12-18)10-14-15(23-17)8-5-9-19(14)16(20)22-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-,17-/m0/s1
InChIKeyNTZWMRWDIVWIJJ-ZOBUZTSGSA-N
MW384.27 g/mol
LogP3.31
Rot. Bonds4

About benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate

benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (PubChem CID 86334455) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
PubChem CID86334455
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Namebenzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
SMILESCO[C@@]1(CBr)C[C@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H22BrNO4/c1-21-17(12-18)10-14-15(23-17)8-5-9-19(14)16(20)22-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-,17-/m0/s1
InChIKeyNTZWMRWDIVWIJJ-ZOBUZTSGSA-N
XLogP3.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl (2R,3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10812784
benzyl (3aS,7aS)-2-hydroxy-2-[(4-oxoquinazolin-3-yl)methyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10993793
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
CID 107072731
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The IUPAC name of benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate (CID 86334455) is benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is CO[C@@]1(CBr)C[C@H]2[C@H](CCCN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
The InChIKey is NTZWMRWDIVWIJJ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-21-17(12-18)10-14-15(23-17)8-5-9-19(14)16(20)22-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-,17-/m0/s1.
What are the key properties of benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate?
benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,7aS)-2-(bromomethyl)-2-methoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 86334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).