ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate

C9H15NO2 — CID 140519301

IUPACethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate
SMILESCCOC(=O)C1CCC=NCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)8-4-3-6-10-7-5-8/h6,8H,2-5,7H2,1H3
InChIKeyOPBUAEGCGPSVMQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.42
Rot. Bonds2

About ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate

ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate (PubChem CID 140519301) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate
PubChem CID140519301
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate
SMILESCCOC(=O)C1CCC=NCC1
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)8-4-3-6-10-7-5-8/h6,8H,2-5,7H2,1H3
InChIKeyOPBUAEGCGPSVMQ-UHFFFAOYSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate?
The IUPAC name of ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate (CID 140519301) is ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate.
What is the SMILES notation for ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate?
The canonical SMILES for ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate is CCOC(=O)C1CCC=NCC1.
What is the InChIKey of ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate?
The InChIKey is OPBUAEGCGPSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)8-4-3-6-10-7-5-8/h6,8H,2-5,7H2,1H3.
What are the key properties of ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate?
ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate is sourced from PubChem (CID 140519301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).