1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate

C8H13NO4 — CID 175060878

IUPAC1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)ON(C)C
InChIInChI=1S/C8H13NO4/c1-5-12-7(10)6(2)8(11)13-9(3)4/h2,5H2,1,3-4H3
InChIKeyMRKMFXBTLYYNCR-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.13
Rot. Bonds4

About 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate

1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate (PubChem CID 175060878) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
PubChem CID175060878
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)ON(C)C
InChIInChI=1S/C8H13NO4/c1-5-12-7(10)6(2)8(11)13-9(3)4/h2,5H2,1,3-4H3
InChIKeyMRKMFXBTLYYNCR-UHFFFAOYSA-N
XLogP0.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylidenepropanedioate;mercury
CID 174815236
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl 2-(hydrazinecarbonyl)prop-2-enoate
CID 87480651
dimethylamino 2-methylidenepentanoate
CID 19885812
ethyl 2-methylprop-2-enoate
CID 130475774
(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
CID 142694353
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613

Frequently Asked Questions

What is the IUPAC name of 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate (CID 175060878) is 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate?
The canonical SMILES for 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)ON(C)C.
What is the InChIKey of 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate?
The InChIKey is MRKMFXBTLYYNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5-12-7(10)6(2)8(11)13-9(3)4/h2,5H2,1,3-4H3.
What are the key properties of 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate?
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate has a molecular weight of 187.19 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 175060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).