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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Related Compounds

tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118654094
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284692
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59880638
tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 142001984
tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
CID 156701730
tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166226986

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).