ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate

C13H15NO5 — CID 6710088

IUPACethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1Nc2cc3c(cc2C[C@@H]1O)OCO3
InChIInChI=1S/C13H15NO5/c1-2-17-13(16)12-9(15)3-7-4-10-11(19-6-18-10)5-8(7)14-12/h4-5,9,12,14-15H,2-3,6H2,1H3/t9-,12-/m0/s1
InChIKeyIGGNNSLMPRVBJG-CABZTGNLSA-N
MW265.26 g/mol
LogP0.68
Rot. Bonds2

About ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate

ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate (PubChem CID 6710088) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
PubChem CID6710088
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1Nc2cc3c(cc2C[C@@H]1O)OCO3
InChIInChI=1S/C13H15NO5/c1-2-17-13(16)12-9(15)3-7-4-10-11(19-6-18-10)5-8(7)14-12/h4-5,9,12,14-15H,2-3,6H2,1H3/t9-,12-/m0/s1
InChIKeyIGGNNSLMPRVBJG-CABZTGNLSA-N
XLogP0.68
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate?
The IUPAC name of ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate (CID 6710088) is ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate.
What is the SMILES notation for ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate?
The canonical SMILES for ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate is CCOC(=O)[C@H]1Nc2cc3c(cc2C[C@@H]1O)OCO3.
What is the InChIKey of ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate?
The InChIKey is IGGNNSLMPRVBJG-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-17-13(16)12-9(15)3-7-4-10-11(19-6-18-10)5-8(7)14-12/h4-5,9,12,14-15H,2-3,6H2,1H3/t9-,12-/m0/s1.
What are the key properties of ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate?
ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate is sourced from PubChem (CID 6710088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).