tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate

C15H21NO3 — CID 134100258

IUPACtert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
SMILESCn1cc2c(c(C(=O)OC(C)(C)C)c1=O)CCCC2
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)12-11-8-6-5-7-10(11)9-16(4)13(12)17/h9H,5-8H2,1-4H3
InChIKeyPDUGMAPASSBGBP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate

tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate (PubChem CID 134100258) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
PubChem CID134100258
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
SMILESCn1cc2c(c(C(=O)OC(C)(C)C)c1=O)CCCC2
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)12-11-8-6-5-7-10(11)9-16(4)13(12)17/h9H,5-8H2,1-4H3
InChIKeyPDUGMAPASSBGBP-UHFFFAOYSA-N
XLogP2.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate (CID 134100258) is tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate is Cn1cc2c(c(C(=O)OC(C)(C)C)c1=O)CCCC2.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate?
The InChIKey is PDUGMAPASSBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)12-11-8-6-5-7-10(11)9-16(4)13(12)17/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate?
tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 134100258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).