ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate

C14H21NO5 — CID 54551622

IUPACethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)CC(=O)OC)CCCCC1
InChIInChI=1S/C14H21NO5/c1-3-20-14(18)10-7-5-4-6-8-11(10)15-12(16)9-13(17)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyZKHPCRIKTSVSPE-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate

ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate (PubChem CID 54551622) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
PubChem CID54551622
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)CC(=O)OC)CCCCC1
InChIInChI=1S/C14H21NO5/c1-3-20-14(18)10-7-5-4-6-8-11(10)15-12(16)9-13(17)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyZKHPCRIKTSVSPE-UHFFFAOYSA-N
XLogP1.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate 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

ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
CID 21270704
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
methyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 67173697
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl (1Z)-2-(4-ethoxy-4-oxobutyl)cyclooctene-1-carboxylate
CID 11833373
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
butyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 14205168
ethyl (1Z)-2-(5-ethoxy-5-oxopentyl)cyclododecene-1-carboxylate
CID 100941297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate (CID 54551622) is ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate is CCOC(=O)C1=C(NC(=O)CC(=O)OC)CCCCC1.
What is the InChIKey of ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate?
The InChIKey is ZKHPCRIKTSVSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-3-20-14(18)10-7-5-4-6-8-11(10)15-12(16)9-13(17)19-2/h3-9H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate?
ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate is sourced from PubChem (CID 54551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).