ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate

C12H19NO2 — CID 92592936

IUPACethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate
SMILESCCOC(=O)[C@@]12CC=CCN[C@H]1CCC2
InChIInChI=1S/C12H19NO2/c1-2-15-11(14)12-7-3-4-9-13-10(12)6-5-8-12/h3-4,10,13H,2,5-9H2,1H3/t10-,12+/m0/s1
InChIKeyHZRXQOZZQMSECJ-CMPLNLGQSA-N
MW209.29 g/mol
LogP1.64
Rot. Bonds2

About ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate

ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate (PubChem CID 92592936) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate.

Molecular Properties

Compound Nameethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate
PubChem CID92592936
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate
SMILESCCOC(=O)[C@@]12CC=CCN[C@H]1CCC2
InChIInChI=1S/C12H19NO2/c1-2-15-11(14)12-7-3-4-9-13-10(12)6-5-8-12/h3-4,10,13H,2,5-9H2,1H3/t10-,12+/m0/s1
InChIKeyHZRXQOZZQMSECJ-CMPLNLGQSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate with MolForge

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Related Compounds

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ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
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tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
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ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
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ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
CID 154629380
CID 154629380
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
CID 56888873
ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate?
The IUPAC name of ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate (CID 92592936) is ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate.
What is the SMILES notation for ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate?
The canonical SMILES for ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate is CCOC(=O)[C@@]12CC=CCN[C@H]1CCC2.
What is the InChIKey of ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate?
The InChIKey is HZRXQOZZQMSECJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-15-11(14)12-7-3-4-9-13-10(12)6-5-8-12/h3-4,10,13H,2,5-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate?
ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aS,8aS)-2,5,6,7,8,8a-hexahydro-1H-cyclopenta[b]azepine-5a-carboxylate is sourced from PubChem (CID 92592936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).