[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C12H13BrN2O5 — CID 7880305

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESNC(=O)NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O5/c13-8-2-1-3-9(6-8)19-5-4-11(17)20-7-10(16)15-12(14)18/h1-3,6H,4-5,7H2,(H3,14,15,16,18)
InChIKeyCNZUBPVAKWYKQL-UHFFFAOYSA-N
MW345.15 g/mol
LogP0.96
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 7880305) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID7880305
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESNC(=O)NC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O5/c13-8-2-1-3-9(6-8)19-5-4-11(17)20-7-10(16)15-12(14)18/h1-3,6H,4-5,7H2,(H3,14,15,16,18)
InChIKeyCNZUBPVAKWYKQL-UHFFFAOYSA-N
XLogP0.96
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate
CID 27337868
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880268
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
CID 4264667
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 7880305) is [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate is NC(=O)NC(=O)COC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is CNZUBPVAKWYKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-8-2-1-3-9(6-8)19-5-4-11(17)20-7-10(16)15-12(14)18/h1-3,6H,4-5,7H2,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 345.15 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7880305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).