ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate

C20H25BrN2O6 — CID 126729706

IUPACethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1
InChIInChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1
InChIKeyYFFOHCGHMUUZQX-ABLWVSNPSA-N
MW469.33 g/mol
LogP4.69
Rot. Bonds6

About ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate

ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate (PubChem CID 126729706) has the molecular formula C20H25BrN2O6 and a molecular weight of 469.33 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
PubChem CID126729706
Molecular FormulaC20H25BrN2O6
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Nameethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1
InChIInChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1
InChIKeyYFFOHCGHMUUZQX-ABLWVSNPSA-N
XLogP4.69
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[ethoxycarbonyl-[(2S,4S)-2-ethyloxan-4-yl]amino]-5-(2H-pyrrol-4-yl)furo[2,3-c]pyridine-2-carboxylate
CID 159267100
ethyl N-[(2S)-2-ethyloxan-4-yl]-N-[2-(1-methylpyrazole-4-carbonyl)-5-(1-methylpyrazol-4-yl)furo[2,3-c]pyridin-3-yl]carbamate
CID 126729708
ethyl N-(2-ethyloxan-4-yl)-N-[2-[methoxy(methyl)carbamoyl]-6-methyl-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridin-3-yl]carbamate
CID 123333267
ethyl N-[(2S,4S)-2-ethyloxan-4-yl]-N-methylcarbamate
CID 126729772
ethyl N-[(2R,4R)-2-ethyloxan-4-yl]-N-[5-ethynyl-2-(methoxymethylcarbamoyl)furo[3,2-b]pyridin-3-yl]carbamate
CID 125499088
ethyl 5-bromo-3-[ethoxycarbonyl-[2-(oxolan-2-yl)ethyl]amino]furo[2,3-b]pyridine-2-carboxylate
CID 78128987
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
CID 59535856
ethyl 5-[5-(1,3-diiminopropan-2-yl)-2-(1-methylpyrazole-4-carbonyl)furo[2,3-c]pyridin-3-yl]-4-(2-ethyloxan-4-yl)pentanoate
CID 123918174
N-(2-chloro-5-methyl-4-pyridinyl)-N-(oxan-4-yl)propanamide
CID 166078736
ethyl 2-(2-bromo-5-methyl-4-pyridinyl)acetate
CID 133098009
ethyl 6-bromo-[1,3]oxazolo[4,5-b]pyridine-2-carboxylate
CID 67959264

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate (CID 126729706) is ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1.
What is the InChIKey of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The InChIKey is YFFOHCGHMUUZQX-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate has a molecular weight of 469.33 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 126729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).