ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate

C12H19NO3 — CID 96603977

IUPACethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)CCN2CCCC[C@H]12
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)11-9-5-3-4-7-13(9)8-6-10(11)14/h9,11H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyCSCUJNMDQIHKJC-MWLCHTKSSA-N
MW225.29 g/mol
LogP0.99
Rot. Bonds2

About ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate

ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate (PubChem CID 96603977) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
PubChem CID96603977
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)CCN2CCCC[C@H]12
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)11-9-5-3-4-7-13(9)8-6-10(11)14/h9,11H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyCSCUJNMDQIHKJC-MWLCHTKSSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The IUPAC name of ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate (CID 96603977) is ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate.
What is the SMILES notation for ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The canonical SMILES for ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate is CCOC(=O)[C@H]1C(=O)CCN2CCCC[C@H]12.
What is the InChIKey of ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
The InChIKey is CSCUJNMDQIHKJC-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)11-9-5-3-4-7-13(9)8-6-10(11)14/h9,11H,2-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate?
ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9aR)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate is sourced from PubChem (CID 96603977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).