methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate

C13H21NO5 — CID 88902296

IUPACmethyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C13H21NO5/c1-10(2)13(17)19-9-5-4-8-14-11(15)6-7-12(16)18-3/h1,4-9H2,2-3H3,(H,14,15)
InChIKeySPPVGRQMRRKKCQ-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.96
Rot. Bonds9

About methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate

methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate (PubChem CID 88902296) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate
PubChem CID88902296
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C13H21NO5/c1-10(2)13(17)19-9-5-4-8-14-11(15)6-7-12(16)18-3/h1,4-9H2,2-3H3,(H,14,15)
InChIKeySPPVGRQMRRKKCQ-UHFFFAOYSA-N
XLogP0.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate (CID 88902296) is methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate is C=C(C)C(=O)OCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate?
The InChIKey is SPPVGRQMRRKKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-10(2)13(17)19-9-5-4-8-14-11(15)6-7-12(16)18-3/h1,4-9H2,2-3H3,(H,14,15).
What are the key properties of methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate?
methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate has a molecular weight of 271.31 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate is sourced from PubChem (CID 88902296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).