tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H23NO3 — CID 172804672

IUPACtert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO3/c1-5-11-6-7-13-12(10-11)8-9-17(14(13)18)15(19)20-16(2,3)4/h6-7,10,14,18H,5,8-9H2,1-4H3
InChIKeyRIMSQTQZIQRHJL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172804672) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172804672
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO3/c1-5-11-6-7-13-12(10-11)8-9-17(14(13)18)15(19)20-16(2,3)4/h6-7,10,14,18H,5,8-9H2,1-4H3
InChIKeyRIMSQTQZIQRHJL-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172804672) is tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2O.
What is the InChIKey of tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RIMSQTQZIQRHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-11-6-7-13-12(10-11)8-9-17(14(13)18)15(19)20-16(2,3)4/h6-7,10,14,18H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172804672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).