[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C14H17BrN2O5 — CID 2605977

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H17BrN2O5/c1-2-21-13(19)4-3-5-17-12(18)9-22-14(20)10-6-11(15)8-16-7-10/h6-8H,2-5,9H2,1H3,(H,17,18)
InChIKeyWSUYSZNDMBOFEM-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.46
Rot. Bonds8

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2605977) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2605977
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H17BrN2O5/c1-2-21-13(19)4-3-5-17-12(18)9-22-14(20)10-6-11(15)8-16-7-10/h6-8H,2-5,9H2,1H3,(H,17,18)
InChIKeyWSUYSZNDMBOFEM-UHFFFAOYSA-N
XLogP1.46
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
CID 8871549
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
ethyl 4-[(5-fluoropyridine-3-carbonyl)amino]butanoate
CID 115694518
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2488868
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122897
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2605977) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is WSUYSZNDMBOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-2-21-13(19)4-3-5-17-12(18)9-22-14(20)10-6-11(15)8-16-7-10/h6-8H,2-5,9H2,1H3,(H,17,18).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 373.20 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).