ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate

C14H19NO3 — CID 135040554

IUPACethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19NO3/c1-2-18-13(16)8-10-15-9-7-11-5-3-4-6-12(11)14(15)17/h3-4,7,9,11-12H,2,5-6,8,10H2,1H3/t11-,12+/m0/s1
InChIKeyMHZMONUURUJZMO-NWDGAFQWSA-N
MW249.31 g/mol
LogP1.88
Rot. Bonds4

About ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate

ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate (PubChem CID 135040554) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate
PubChem CID135040554
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19NO3/c1-2-18-13(16)8-10-15-9-7-11-5-3-4-6-12(11)14(15)17/h3-4,7,9,11-12H,2,5-6,8,10H2,1H3/t11-,12+/m0/s1
InChIKeyMHZMONUURUJZMO-NWDGAFQWSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate (CID 135040554) is ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate is CCOC(=O)CCN1C=C[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate?
The InChIKey is MHZMONUURUJZMO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-13(16)8-10-15-9-7-11-5-3-4-6-12(11)14(15)17/h3-4,7,9,11-12H,2,5-6,8,10H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate?
ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aS,8aR)-1-oxo-4a,5,8,8a-tetrahydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 135040554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).