ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate

C13H16BrNO3 — CID 12005153

IUPACethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-2-18-13(17)9-15-8-7-12(16)10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3
InChIKeyBMHLIIXMKCQOCF-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate

ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate (PubChem CID 12005153) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate
PubChem CID12005153
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CNCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-2-18-13(17)9-15-8-7-12(16)10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3
InChIKeyBMHLIIXMKCQOCF-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate (CID 12005153) is ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate is CCOC(=O)CNCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate?
The InChIKey is BMHLIIXMKCQOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-18-13(17)9-15-8-7-12(16)10-3-5-11(14)6-4-10/h3-6,15H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate?
ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate has a molecular weight of 314.18 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]acetate is sourced from PubChem (CID 12005153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).