ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate

C13H17BrN2O3 — CID 108898028

IUPACethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-2-19-12(17)7-8-15-13(18)16-9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyXRDMLOXKYXBXQP-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.20
Rot. Bonds6

About ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate

ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate (PubChem CID 108898028) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
PubChem CID108898028
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nameethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-2-19-12(17)7-8-15-13(18)16-9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyXRDMLOXKYXBXQP-UHFFFAOYSA-N
XLogP2.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 108897917
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
ethyl N-[2-[(2-chlorophenyl)methylcarbamoylamino]ethyl]carbamate
CID 108897797
N-[(2-bromophenyl)methylcarbamoyl]-2-chloroacetamide
CID 61414332
1-[(2-bromophenyl)methyl]-3-prop-2-enylurea
CID 108897925
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate (CID 108898028) is ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCc1ccccc1Br.
What is the InChIKey of ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate?
The InChIKey is XRDMLOXKYXBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-19-12(17)7-8-15-13(18)16-9-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H2,15,16,18).
What are the key properties of ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate?
ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate has a molecular weight of 329.19 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 108898028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).