4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate

C11H17NO5 — CID 72529789

IUPAC4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCCCCNC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C11H17NO5/c1-3-4-7-12-9(13)8-17-11(15)6-5-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)
InChIKeyOUPDOPULPSPHAA-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.18
Rot. Bonds7

About 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate

4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate (PubChem CID 72529789) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
PubChem CID72529789
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCCCCNC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C11H17NO5/c1-3-4-7-12-9(13)8-17-11(15)6-5-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)
InChIKeyOUPDOPULPSPHAA-UHFFFAOYSA-N
XLogP0.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.18
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-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
CID 72529788
bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
CID 35700508
methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
CID 166744060
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate
CID 171651417
[2-oxo-2-(pentadecylamino)ethyl] acetate
CID 11088732
2-methoxy-N-nonylacetamide
CID 86922058
2-(2-aminoethoxy)-N-butylacetamide
CID 62343440
4-O-[(2Z,4E)-2-hydroxynona-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 139813864

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate (CID 72529789) is 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate is CCCCNC(=O)COC(=O)C=CC(=O)OC.
What is the InChIKey of 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate?
The InChIKey is OUPDOPULPSPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-4-7-12-9(13)8-17-11(15)6-5-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3,(H,12,13).
What are the key properties of 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate has a molecular weight of 243.26 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 72529789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).