1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate

C13H19NO5 — CID 130244827

IUPAC1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C13H19NO5/c1-10(14-9-5-3-4-6-11(14)15)19-13(17)8-7-12(16)18-2/h7-8,10H,3-6,9H2,1-2H3/b8-7-
InChIKeyFDFBIEVQLPSPDK-FPLPWBNLSA-N
MW269.30 g/mol
LogP1.01
Rot. Bonds4

About 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate (PubChem CID 130244827) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
PubChem CID130244827
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C13H19NO5/c1-10(14-9-5-3-4-6-11(14)15)19-13(17)8-7-12(16)18-2/h7-8,10H,3-6,9H2,1-2H3/b8-7-
InChIKeyFDFBIEVQLPSPDK-FPLPWBNLSA-N
XLogP1.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)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

methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
CID 134203916
1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
1-propan-2-ylazonan-2-one
CID 101216305
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid
CID 174629187
1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one
CID 123761269
acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide
CID 145314575
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
(Z)-N-[1-(2-oxopyrrolidin-1-yl)ethyl]but-2-enamide
CID 147026629
N-[6-(2-oxoazepan-1-yl)heptan-2-yl]acetamide
CID 134507504

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate (CID 130244827) is 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC(C)N1CCCCCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate?
The InChIKey is FDFBIEVQLPSPDK-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H19NO5/c1-10(14-9-5-3-4-6-11(14)15)19-13(17)8-7-12(16)18-2/h7-8,10H,3-6,9H2,1-2H3/b8-7-.
What are the key properties of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate has a molecular weight of 269.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 130244827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).