4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C13H21NO4 — CID 90453515

IUPAC4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCCCCC1
InChIInChI=1S/C13H21NO4/c1-17-12(15)6-7-13(16)18-11-10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-11H2,1H3/b7-6+
InChIKeyJBOPJGQDMOADKJ-VOTSOKGWSA-N
MW255.31 g/mol
LogP1.13
Rot. Bonds5

About 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90453515) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90453515
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCCCCC1
InChIInChI=1S/C13H21NO4/c1-17-12(15)6-7-13(16)18-11-10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-11H2,1H3/b7-6+
InChIKeyJBOPJGQDMOADKJ-VOTSOKGWSA-N
XLogP1.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl (Z)-3-methoxyprop-2-enoate
CID 149063981
4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
CID 161451538
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
but-2-enedioic acid;1-(2-methoxyethyl)pyrrolidine
CID 71419746
4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 90411129
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
N-(2-piperidin-1-ylethoxy)acetamide
CID 110642863
4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
CID 145160262

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 90453515) is 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1CCCCCC1.
What is the InChIKey of 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is JBOPJGQDMOADKJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-17-12(15)6-7-13(16)18-11-10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-11H2,1H3/b7-6+.
What are the key properties of 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 255.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90453515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).