2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid

C14H22N2O4 — CID 76992793

IUPAC2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCCC(=O)N1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-4-12(17)15-6-5-7-16(9-8-15)13(18)10(2)11(3)14(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyPXQSLLPGHUIZTB-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.88
Rot. Bonds3

About 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 76992793) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID76992793
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCCC(=O)N1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-4-12(17)15-6-5-7-16(9-8-15)13(18)10(2)11(3)14(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyPXQSLLPGHUIZTB-UHFFFAOYSA-N
XLogP0.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
butan-2-one;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 158896356
1-(azepan-1-yl)propan-1-one
CID 3613534
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
CID 77024575
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
CID 61328087
2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid (CID 76992793) is 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid is CCC(=O)N1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is PXQSLLPGHUIZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-12(17)15-6-5-7-16(9-8-15)13(18)10(2)11(3)14(19)20/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 76992793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).