[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

C15H18BrNO4 — CID 8955586

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C15H18BrNO4/c1-11(15(19)17-9-10-20-2)21-14(18)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)/b8-7+/t11-/m1/s1
InChIKeyCVZRHDKDNUQPKJ-WSKFYRRCSA-N
MW356.22 g/mol
LogP2.16
Rot. Bonds7

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8955586) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8955586
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C15H18BrNO4/c1-11(15(19)17-9-10-20-2)21-14(18)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)/b8-7+/t11-/m1/s1
InChIKeyCVZRHDKDNUQPKJ-WSKFYRRCSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955686
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
2-(2-bromo-6-formylphenoxy)-N-(2-methoxyethyl)propanamide
CID 61390814
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8942782
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881925
(2S)-N-(2-methoxyethyl)-2-phenoxypropanamide
CID 2162450
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 8955586) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is COCCNC(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is CVZRHDKDNUQPKJ-WSKFYRRCSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-11(15(19)17-9-10-20-2)21-14(18)8-7-12-5-3-4-6-13(12)16/h3-8,11H,9-10H2,1-2H3,(H,17,19)/b8-7+/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 356.22 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8955586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).