[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C13H13BrClNO4 — CID 3987952

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CC1
InChIInChI=1S/C13H13BrClNO4/c14-10-5-8(15)1-4-11(10)19-7-13(18)20-6-12(17)16-9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,16,17)
InChIKeyTXYWIPXHFHLFQW-UHFFFAOYSA-N
MW362.61 g/mol
LogP2.30
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 3987952) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID3987952
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CC1
InChIInChI=1S/C13H13BrClNO4/c14-10-5-8(15)1-4-11(10)19-7-13(18)20-6-12(17)16-9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,16,17)
InChIKeyTXYWIPXHFHLFQW-UHFFFAOYSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(4-chlorophenoxy)acetate
CID 2432738
[3-(2-Bromo-4-chlorophenoxy)propyl]isopropylamine oxalate
CID 2922589
N-{2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923127
N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
CID 2924165
2-{[3-(2-Bromo-4-chlorophenoxy)propyl]amino}ethanol ethanedioate (salt)
CID 2924434
CID 2936079
CID 2936079
[2-(Cyclopropylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2387386
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2521201
2-(2-bromo-4-chlorophenoxy)-N-cyclopropylacetamide
CID 2563098
2-(4-chlorophenoxy)-N-cyclopropylacetamide
CID 2899705
2-(2-bromo-4-chlorophenoxy)-N-(cyclopentylcarbamoyl)acetamide
CID 4313650
2-(2-bromophenoxy)-N-cyclopropylacetamide
CID 7847693

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 3987952) is [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is TXYWIPXHFHLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c14-10-5-8(15)1-4-11(10)19-7-13(18)20-6-12(17)16-9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,16,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 362.61 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 3987952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).