tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C17H31NO3 — CID 135194473

IUPACtert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12-13,19H,7-11H2,1-6H3
InChIKeyGBFLXJWPWVGFDV-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.43
Rot. Bonds

About tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 135194473) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID135194473
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12-13,19H,7-11H2,1-6H3
InChIKeyGBFLXJWPWVGFDV-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 135194473) is tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1.
What is the InChIKey of tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GBFLXJWPWVGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-15(2,3)21-14(20)18-10-8-12-16(4,5)13(19)7-9-17(12,6)11-18/h12-13,19H,7-11H2,1-6H3.
What are the key properties of tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135194473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).