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

C17H31NO3 — CID 138732335

IUPACtert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(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/t12-,13+,17-/m1/s1
InChIKeyGBFLXJWPWVGFDV-IIYDPXPESA-N
MW297.44 g/mol
LogP3.43
Rot. Bonds

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

tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 138732335) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID138732335
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(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/t12-,13+,17-/m1/s1
InChIKeyGBFLXJWPWVGFDV-IIYDPXPESA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 138732335) is tert-butyl (4aS,6S,8aS)-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 (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GBFLXJWPWVGFDV-IIYDPXPESA-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/t12-,13+,17-/m1/s1.
What are the key properties of tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (4aS,6S,8aS)-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 (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138732335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).