methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate

C14H17BrN2O3 — CID 16648140

IUPACmethyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C(\Nc1cccc(Br)c1)C(=O)NC(C)C
InChIInChI=1S/C14H17BrN2O3/c1-9(2)16-14(19)12(8-13(18)20-3)17-11-6-4-5-10(15)7-11/h4-9,17H,1-3H3,(H,16,19)/b12-8-
InChIKeySXWBUJZHZUDTJC-WQLSENKSSA-N
MW341.21 g/mol
LogP2.44
Rot. Bonds5

About methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate

methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate (PubChem CID 16648140) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate
PubChem CID16648140
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate
SMILESCOC(=O)/C=C(\Nc1cccc(Br)c1)C(=O)NC(C)C
InChIInChI=1S/C14H17BrN2O3/c1-9(2)16-14(19)12(8-13(18)20-3)17-11-6-4-5-10(15)7-11/h4-9,17H,1-3H3,(H,16,19)/b12-8-
InChIKeySXWBUJZHZUDTJC-WQLSENKSSA-N
XLogP2.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
CID 16648127
methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 42537291
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
N-(3-bromophenyl)-3-methoxybut-2-enamide
CID 54535073
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
5-bromo-N-[3-(propan-2-ylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 17197517
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
3-bromo-N-propan-2-ylaniline
CID 23291934
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
N-(3-bromophenyl)-N'-[(1S)-1-phenylethyl]oxamide
CID 2249399

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate (CID 16648140) is methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate is COC(=O)/C=C(\Nc1cccc(Br)c1)C(=O)NC(C)C.
What is the InChIKey of methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate?
The InChIKey is SXWBUJZHZUDTJC-WQLSENKSSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(2)16-14(19)12(8-13(18)20-3)17-11-6-4-5-10(15)7-11/h4-9,17H,1-3H3,(H,16,19)/b12-8-.
What are the key properties of methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate?
methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate has a molecular weight of 341.21 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-bromoanilino)-4-oxo-4-(propan-2-ylamino)but-2-enoate is sourced from PubChem (CID 16648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).