tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate

C18H31NO2 — CID 135023571

IUPACtert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate
SMILESCC[C@@]12CCC=C1CCCN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H31NO2/c1-5-18-11-6-9-15(18)10-7-13-19(14-8-12-18)16(20)21-17(2,3)4/h9H,5-8,10-14H2,1-4H3/t18-/m0/s1
InChIKeyDWSDWAJBWMAQEY-SFHVURJKSA-N
MW293.45 g/mol
LogP4.91
Rot. Bonds1

About tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate

tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate (PubChem CID 135023571) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate
PubChem CID135023571
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate
SMILESCC[C@@]12CCC=C1CCCN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C18H31NO2/c1-5-18-11-6-9-15(18)10-7-13-19(14-8-12-18)16(20)21-17(2,3)4/h9H,5-8,10-14H2,1-4H3/t18-/m0/s1
InChIKeyDWSDWAJBWMAQEY-SFHVURJKSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate?
The IUPAC name of tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate (CID 135023571) is tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate.
What is the SMILES notation for tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate?
The canonical SMILES for tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate is CC[C@@]12CCC=C1CCCN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate?
The InChIKey is DWSDWAJBWMAQEY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-18-11-6-9-15(18)10-7-13-19(14-8-12-18)16(20)21-17(2,3)4/h9H,5-8,10-14H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate?
tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7aS)-7a-ethyl-1,2,3,5,6,7,8,9-octahydrocyclopenta[e]azonine-4-carboxylate is sourced from PubChem (CID 135023571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).