prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate

C9H14N2O3 — CID 154944680

IUPACprop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate
SMILESC=CCOC(=O)C1CNCCNC1=O
InChIInChI=1S/C9H14N2O3/c1-2-5-14-9(13)7-6-10-3-4-11-8(7)12/h2,7,10H,1,3-6H2,(H,11,12)
InChIKeyOMOPMIVOVATALY-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.95
Rot. Bonds3

About prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate

prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate (PubChem CID 154944680) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate
PubChem CID154944680
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameprop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate
SMILESC=CCOC(=O)C1CNCCNC1=O
InChIInChI=1S/C9H14N2O3/c1-2-5-14-9(13)7-6-10-3-4-11-8(7)12/h2,7,10H,1,3-6H2,(H,11,12)
InChIKeyOMOPMIVOVATALY-UHFFFAOYSA-N
XLogP-0.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3-O-methyl 4-O-prop-2-enyl (3R,4R)-piperidine-3,4-dicarboxylate
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prop-2-enyl 5-oxopyrrolidine-2-carboxylate
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6-amino-1,4-diazepan-5-one
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prop-2-enyl 3-methoxy-2-oxocyclohexane-1-carboxylate
CID 10899921
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
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prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
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CID 87574212

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate?
The IUPAC name of prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate (CID 154944680) is prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate is C=CCOC(=O)C1CNCCNC1=O.
What is the InChIKey of prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate?
The InChIKey is OMOPMIVOVATALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-5-14-9(13)7-6-10-3-4-11-8(7)12/h2,7,10H,1,3-6H2,(H,11,12).
What are the key properties of prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate?
prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate has a molecular weight of 198.22 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-oxo-1,4-diazepane-6-carboxylate is sourced from PubChem (CID 154944680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).