1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate

C11H17NO5 — CID 88908253

IUPAC1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H17NO5/c1-8(2)11(15)12-6-7-17-10(14)5-4-9(13)16-3/h1,4-7H2,2-3H3,(H,12,15)
InChIKeyBLMTZPNSJTVLLU-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.18
Rot. Bonds7

About 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate

1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate (PubChem CID 88908253) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
PubChem CID88908253
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
SMILESC=C(C)C(=O)NCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H17NO5/c1-8(2)11(15)12-6-7-17-10(14)5-4-9(13)16-3/h1,4-7H2,2-3H3,(H,12,15)
InChIKeyBLMTZPNSJTVLLU-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'}

Analyze 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
1-O-methyl 4-O-[2-(2-methylprop-2-enoxy)ethyl] butanedioate
CID 123402885
N-(2-buta-1,3-dien-2-yloxyethyl)-2-methylprop-2-enamide
CID 23525810
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294
N-[2-[methoxy(dimethyl)silyl]ethyl]-2-methylprop-2-enamide
CID 22282767
2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate
CID 135363406
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
N-[2-(2-methoxyethylamino)ethyl]-2-methylprop-2-enamide
CID 123448729

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate (CID 88908253) is 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate is C=C(C)C(=O)NCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate?
The InChIKey is BLMTZPNSJTVLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-8(2)11(15)12-6-7-17-10(14)5-4-9(13)16-3/h1,4-7H2,2-3H3,(H,12,15).
What are the key properties of 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate?
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate 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 1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate is sourced from PubChem (CID 88908253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).