tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate

C15H21NO3 — CID 86665785

IUPACtert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC=CCC2CC1C=O
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-5,7,10-11,13H,6,8-9H2,1-3H3
InChIKeyDYVAIDJMEQTMND-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 86665785) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID86665785
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC=CCC2CC1C=O
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-5,7,10-11,13H,6,8-9H2,1-3H3
InChIKeyDYVAIDJMEQTMND-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate (CID 86665785) is tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CC=CCC2CC1C=O.
What is the InChIKey of tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DYVAIDJMEQTMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-5,7,10-11,13H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).