ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate

C19H27BrN2O6 — CID 59362674

IUPACethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H27BrN2O6/c1-8-26-15(23)14-10-12(20)9-13(21-14)11-22(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-10H,8,11H2,1-7H3
InChIKeyJXAKDPDUOZKSCG-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.69
Rot. Bonds4

About ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate

ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate (PubChem CID 59362674) has the molecular formula C19H27BrN2O6 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
PubChem CID59362674
Molecular FormulaC19H27BrN2O6
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Nameethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H27BrN2O6/c1-8-26-15(23)14-10-12(20)9-13(21-14)11-22(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-10H,8,11H2,1-7H3
InChIKeyJXAKDPDUOZKSCG-UHFFFAOYSA-N
XLogP4.69
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate (CID 59362674) is ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate is CCOC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate?
The InChIKey is JXAKDPDUOZKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O6/c1-8-26-15(23)14-10-12(20)9-13(21-14)11-22(16(24)27-18(2,3)4)17(25)28-19(5,6)7/h9-10H,8,11H2,1-7H3.
What are the key properties of ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate?
ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate is sourced from PubChem (CID 59362674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).