tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate

C14H21NO3 — CID 95735256

IUPACtert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@H]2C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyVWXWOSCDWNXSIK-NSHDSACASA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds

About tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate

tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate (PubChem CID 95735256) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
PubChem CID95735256
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@H]2C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyVWXWOSCDWNXSIK-NSHDSACASA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate (CID 95735256) is tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2=CC(=O)CC[C@H]2C1.
What is the InChIKey of tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
The InChIKey is VWXWOSCDWNXSIK-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h8,11H,4-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate?
tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-6-oxo-1,3,4,7,8,8a-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 95735256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).