tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H20ClNO4 — CID 140937193

IUPACtert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)oc1Cl
InChIInChI=1S/C19H20ClNO4/c1-19(2,3)25-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)24-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyGYBHBNUPXFSFNY-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 140937193) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID140937193
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Nametert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)oc1Cl
InChIInChI=1S/C19H20ClNO4/c1-19(2,3)25-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)24-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyGYBHBNUPXFSFNY-UHFFFAOYSA-N
XLogP4.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 140937193) is tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1c1cc(C=O)oc1Cl.
What is the InChIKey of tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GYBHBNUPXFSFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-19(2,3)25-18(23)21-9-8-12-6-4-5-7-14(12)16(21)15-10-13(11-22)24-17(15)20/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 140937193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).