diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate

C15H21NO4 — CID 70536042

IUPACdiethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
SMILESCCOC(=O)c1ccn2c1C(C(=O)OCC)CCCC2
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)11-7-5-6-9-16-10-8-12(13(11)16)15(18)20-4-2/h8,10-11H,3-7,9H2,1-2H3
InChIKeySPOAVEILTANMSN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds4

About diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate

diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate (PubChem CID 70536042) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
PubChem CID70536042
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namediethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
SMILESCCOC(=O)c1ccn2c1C(C(=O)OCC)CCCC2
InChIInChI=1S/C15H21NO4/c1-3-19-14(17)11-7-5-6-9-16-10-8-12(13(11)16)15(18)20-4-2/h8,10-11H,3-7,9H2,1-2H3
InChIKeySPOAVEILTANMSN-UHFFFAOYSA-N
XLogP2.50
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13077382
ethyl 2-(cyclohexanecarbonyloxy)benzoate
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ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
ethyl 5H-pyrrolizine-1-carboxylate
CID 13273517
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 6,7-diphenyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 151433800
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541

Frequently Asked Questions

What is the IUPAC name of diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The IUPAC name of diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate (CID 70536042) is diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate.
What is the SMILES notation for diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The canonical SMILES for diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate is CCOC(=O)c1ccn2c1C(C(=O)OCC)CCCC2.
What is the InChIKey of diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The InChIKey is SPOAVEILTANMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-19-14(17)11-7-5-6-9-16-10-8-12(13(11)16)15(18)20-4-2/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate is sourced from PubChem (CID 70536042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).