[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate

C13H12BrNO3 — CID 9342541

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
SMILESC#CCNC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-7-15-12(16)9-18-13(17)8-10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16)
InChIKeyXNNZXAIMVLSEGK-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.28
Rot. Bonds5

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate (PubChem CID 9342541) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
PubChem CID9342541
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
SMILESC#CCNC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-7-15-12(16)9-18-13(17)8-10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16)
InChIKeyXNNZXAIMVLSEGK-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570012
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2569917
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(4-bromophenyl)sulfonylamino]propanoate
CID 9071100
3-(4-bromophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 75512525
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 33195214
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 7825839
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342663

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate (CID 9342541) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate is C#CCNC(=O)COC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate?
The InChIKey is XNNZXAIMVLSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-7-15-12(16)9-18-13(17)8-10-3-5-11(14)6-4-10/h1,3-6H,7-9H2,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate has a molecular weight of 310.15 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 9342541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).