ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate

C11H18N2O3 — CID 25418924

IUPACethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N2CCCC[C@H]2[C@@H]1N
InChIInChI=1S/C11H18N2O3/c1-2-16-11(15)8-9(12)7-5-3-4-6-13(7)10(8)14/h7-9H,2-6,12H2,1H3/t7-,8-,9-/m0/s1
InChIKeyTTYRELSLCVFSGM-CIUDSAMLSA-N
MW226.28 g/mol
LogP-0.11
Rot. Bonds2

About ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate

ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate (PubChem CID 25418924) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
PubChem CID25418924
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N2CCCC[C@H]2[C@@H]1N
InChIInChI=1S/C11H18N2O3/c1-2-16-11(15)8-9(12)7-5-3-4-6-13(7)10(8)14/h7-9H,2-6,12H2,1H3/t7-,8-,9-/m0/s1
InChIKeyTTYRELSLCVFSGM-CIUDSAMLSA-N
XLogP-0.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate?
The IUPAC name of ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate (CID 25418924) is ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate is CCOC(=O)[C@@H]1C(=O)N2CCCC[C@H]2[C@@H]1N.
What is the InChIKey of ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate?
The InChIKey is TTYRELSLCVFSGM-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-16-11(15)8-9(12)7-5-3-4-6-13(7)10(8)14/h7-9H,2-6,12H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate?
ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate has a molecular weight of 226.28 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate is sourced from PubChem (CID 25418924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).