dimethyl 3-(benzylamino)-2-bromopent-2-enedioate

C14H16BrNO4 — CID 134857561

IUPACdimethyl 3-(benzylamino)-2-bromopent-2-enedioate
SMILESCOC(=O)CC(NCc1ccccc1)=C(Br)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-19-12(17)8-11(13(15)14(18)20-2)16-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3
InChIKeyYINXOSLTWQUMOL-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.12
Rot. Bonds6

About dimethyl 3-(benzylamino)-2-bromopent-2-enedioate

dimethyl 3-(benzylamino)-2-bromopent-2-enedioate (PubChem CID 134857561) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is dimethyl 3-(benzylamino)-2-bromopent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-(benzylamino)-2-bromopent-2-enedioate
PubChem CID134857561
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namedimethyl 3-(benzylamino)-2-bromopent-2-enedioate
SMILESCOC(=O)CC(NCc1ccccc1)=C(Br)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-19-12(17)8-11(13(15)14(18)20-2)16-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3
InChIKeyYINXOSLTWQUMOL-UHFFFAOYSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15006667
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dimethyl 2-(benzylamino)propanedioate
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methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
CID 172801156
CID 172801156
methyl 3-amino-5-(benzylamino)-4,5-dioxopentanoate
CID 122580703
N-benzyl-2-(methoxyamino)acetamide
CID 60702706
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
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CID 67715166
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methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(benzylamino)-2-bromopent-2-enedioate?
The IUPAC name of dimethyl 3-(benzylamino)-2-bromopent-2-enedioate (CID 134857561) is dimethyl 3-(benzylamino)-2-bromopent-2-enedioate.
What is the SMILES notation for dimethyl 3-(benzylamino)-2-bromopent-2-enedioate?
The canonical SMILES for dimethyl 3-(benzylamino)-2-bromopent-2-enedioate is COC(=O)CC(NCc1ccccc1)=C(Br)C(=O)OC.
What is the InChIKey of dimethyl 3-(benzylamino)-2-bromopent-2-enedioate?
The InChIKey is YINXOSLTWQUMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-19-12(17)8-11(13(15)14(18)20-2)16-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-(benzylamino)-2-bromopent-2-enedioate?
dimethyl 3-(benzylamino)-2-bromopent-2-enedioate has a molecular weight of 342.19 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzylamino)-2-bromopent-2-enedioate is sourced from PubChem (CID 134857561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).