4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate

C9H15NO4 — CID 174825122

IUPAC4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(C)(C)N
InChIInChI=1S/C9H15NO4/c1-4-13-7(11)5-6-8(12)14-9(2,3)10/h5-6H,4,10H2,1-3H3/b6-5-
InChIKeySNQWGTDIWAFYRQ-WAYWQWQTSA-N
MW201.22 g/mol
LogP0.34
Rot. Bonds4

About 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate

4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 174825122) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
PubChem CID174825122
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(C)(C)N
InChIInChI=1S/C9H15NO4/c1-4-13-7(11)5-6-8(12)14-9(2,3)10/h5-6H,4,10H2,1-3H3/b6-5-
InChIKeySNQWGTDIWAFYRQ-WAYWQWQTSA-N
XLogP0.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate 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

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate (CID 174825122) is 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(C)(C)N.
What is the InChIKey of 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is SNQWGTDIWAFYRQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-13-7(11)5-6-8(12)14-9(2,3)10/h5-6H,4,10H2,1-3H3/b6-5-.
What are the key properties of 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate?
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 201.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 174825122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).