2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate

C17H20BrNO5 — CID 155540746

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO5/c1-17(2,3)24-16(22)19-10-11-23-15(21)9-8-14(20)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,19,22)/b9-8+
InChIKeyRPUNBQQEWLVURT-CMDGGOBGSA-N
MW398.25 g/mol
LogP3.26
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate (PubChem CID 155540746) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
PubChem CID155540746
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO5/c1-17(2,3)24-16(22)19-10-11-23-15(21)9-8-14(20)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,19,22)/b9-8+
InChIKeyRPUNBQQEWLVURT-CMDGGOBGSA-N
XLogP3.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
CID 155562899
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 169083647
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
CID 155475619

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate (CID 155540746) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate is CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
The InChIKey is RPUNBQQEWLVURT-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-17(2,3)24-16(22)19-10-11-23-15(21)9-8-14(20)12-4-6-13(18)7-5-12/h4-9H,10-11H2,1-3H3,(H,19,22)/b9-8+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate has a molecular weight of 398.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 155540746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).