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

C14H21NO5 — CID 145314665

IUPAC1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate
SMILESCCC(OC(=O)/C=C\C(=O)OC)N1CCCCCC1=O
InChIInChI=1S/C14H21NO5/c1-3-12(15-10-6-4-5-7-11(15)16)20-14(18)9-8-13(17)19-2/h8-9,12H,3-7,10H2,1-2H3/b9-8-
InChIKeyKADBTPYPTNPXOA-HJWRWDBZSA-N
MW283.32 g/mol
LogP1.40
Rot. Bonds5

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

1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate (PubChem CID 145314665) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate
PubChem CID145314665
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate
SMILESCCC(OC(=O)/C=C\C(=O)OC)N1CCCCCC1=O
InChIInChI=1S/C14H21NO5/c1-3-12(15-10-6-4-5-7-11(15)16)20-14(18)9-8-13(17)19-2/h8-9,12H,3-7,10H2,1-2H3/b9-8-
InChIKeyKADBTPYPTNPXOA-HJWRWDBZSA-N
XLogP1.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate (CID 145314665) is 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate is CCC(OC(=O)/C=C\C(=O)OC)N1CCCCCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate?
The InChIKey is KADBTPYPTNPXOA-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-12(15-10-6-4-5-7-11(15)16)20-14(18)9-8-13(17)19-2/h8-9,12H,3-7,10H2,1-2H3/b9-8-.
What are the key properties of 1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)propyl] (Z)-but-2-enedioate has a molecular weight of 283.32 g/mol, XLogP of 1.40, 5 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)propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 145314665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).