ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate

C30H40Br2N2O4 — CID 139086962

IUPACethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate
SMILESCCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C.CCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C
InChIInChI=1S/2C15H20BrNO2/c2*1-5-19-15(18)14(11(4)10(2)3)17-13-8-6-12(16)7-9-13/h2*6-9,14,17H,5H2,1-4H3/t2*14-/m00/s1
InChIKeyHMGZSKCAPCJPGK-DXZWIFNPSA-N
MW652.47 g/mol
LogP8.30
Rot. Bonds10

About ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate

ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate (PubChem CID 139086962) has the molecular formula C30H40Br2N2O4 and a molecular weight of 652.47 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate
PubChem CID139086962
Molecular FormulaC30H40Br2N2O4
Molecular Weight652.47 g/mol
Exact Mass650.14
IUPAC Nameethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate
SMILESCCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C.CCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C
InChIInChI=1S/2C15H20BrNO2/c2*1-5-19-15(18)14(11(4)10(2)3)17-13-8-6-12(16)7-9-13/h2*6-9,14,17H,5H2,1-4H3/t2*14-/m00/s1
InChIKeyHMGZSKCAPCJPGK-DXZWIFNPSA-N
XLogP8.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.47
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
methyl N-(4-bromophenyl)glycinate
CID 974071
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
Ethyl 2-(4-bromo-3-fluoro-anilino)acetate
CID 65435733
Ethyl 2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 102133989
Ethyl 2-(4-bromoanilino)-4-oxopentanoate
CID 135001032
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate
CID 155930674
ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162411911
[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate
CID 164678559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate?
The IUPAC name of ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate (CID 139086962) is ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate.
What is the SMILES notation for ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate?
The canonical SMILES for ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate is CCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C.CCOC(=O)[C@@H](Nc1ccc(Br)cc1)C(C)=C(C)C.
What is the InChIKey of ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate?
The InChIKey is HMGZSKCAPCJPGK-DXZWIFNPSA-N. The full InChI is InChI=1S/2C15H20BrNO2/c2*1-5-19-15(18)14(11(4)10(2)3)17-13-8-6-12(16)7-9-13/h2*6-9,14,17H,5H2,1-4H3/t2*14-/m00/s1.
What are the key properties of ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate?
ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate has a molecular weight of 652.47 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromoanilino)-3,4-dimethylpent-3-enoate is sourced from PubChem (CID 139086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).