ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate

C17H20N2O3 — CID 135495785

IUPACethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate
SMILESCCOC(=O)/C(=N\O)C1=NC2(CCCC2)Cc2ccccc21
InChIInChI=1S/C17H20N2O3/c1-2-22-16(20)15(19-21)14-13-8-4-3-7-12(13)11-17(18-14)9-5-6-10-17/h3-4,7-8,21H,2,5-6,9-11H2,1H3/b19-15-
InChIKeySGTGJCSTOIKLIM-CYVLTUHYSA-N
MW300.36 g/mol
LogP2.74
Rot. Bonds3

About ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate

ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate (PubChem CID 135495785) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate
PubChem CID135495785
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate
SMILESCCOC(=O)/C(=N\O)C1=NC2(CCCC2)Cc2ccccc21
InChIInChI=1S/C17H20N2O3/c1-2-22-16(20)15(19-21)14-13-8-4-3-7-12(13)11-17(18-14)9-5-6-10-17/h3-4,7-8,21H,2,5-6,9-11H2,1H3/b19-15-
InChIKeySGTGJCSTOIKLIM-CYVLTUHYSA-N
XLogP2.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate?
The IUPAC name of ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate (CID 135495785) is ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate.
What is the SMILES notation for ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate?
The canonical SMILES for ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate is CCOC(=O)/C(=N\O)C1=NC2(CCCC2)Cc2ccccc21.
What is the InChIKey of ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate?
The InChIKey is SGTGJCSTOIKLIM-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-16(20)15(19-21)14-13-8-4-3-7-12(13)11-17(18-14)9-5-6-10-17/h3-4,7-8,21H,2,5-6,9-11H2,1H3/b19-15-.
What are the key properties of ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate?
ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate has a molecular weight of 300.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylacetate is sourced from PubChem (CID 135495785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).