tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate

C17H20N2O6 — CID 172557493

IUPACtert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)C(=O)OC3C[N+](=O)[O-]
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(21)18-5-4-10-6-12-13(7-11(10)8-18)15(20)24-14(12)9-19(22)23/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyBEZGUQNIXMLBIP-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate

tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate (PubChem CID 172557493) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
PubChem CID172557493
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nametert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)C(=O)OC3C[N+](=O)[O-]
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(21)18-5-4-10-6-12-13(7-11(10)8-18)15(20)24-14(12)9-19(22)23/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyBEZGUQNIXMLBIP-UHFFFAOYSA-N
XLogP2.47
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate (CID 172557493) is tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(cc2C1)C(=O)OC3C[N+](=O)[O-].
What is the InChIKey of tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The InChIKey is BEZGUQNIXMLBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2,3)25-16(21)18-5-4-10-6-12-13(7-11(10)8-18)15(20)24-14(12)9-19(22)23/h6-7,14H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(nitromethyl)-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 172557493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).