tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate

C14H25NO3 — CID 178203012

IUPACtert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CCCC[C@]2(O)C1
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-9-7-11-6-4-5-8-14(11,17)10-15/h11,17H,4-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyODWZVQHNKJXXSG-RISCZKNCSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds

About tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate

tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate (PubChem CID 178203012) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
PubChem CID178203012
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CCCC[C@]2(O)C1
InChIInChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-9-7-11-6-4-5-8-14(11,17)10-15/h11,17H,4-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyODWZVQHNKJXXSG-RISCZKNCSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 154468879
tert-butyl (2R)-2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
CID 7001870
tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
CID 3622114
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
tert-butyl 11-amino-2-azaspiro[5.5]undecane-2-carboxylate
CID 82667309
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate (CID 178203012) is tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CCCC[C@]2(O)C1.
What is the InChIKey of tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate?
The InChIKey is ODWZVQHNKJXXSG-RISCZKNCSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-9-7-11-6-4-5-8-14(11,17)10-15/h11,17H,4-10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate?
tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 178203012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).