tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate

C16H27NO6 — CID 59903995

IUPACtert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)OC3C21
InChIInChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m0/s1
InChIKeyVTJSHOSUGWRQKB-TWJXAIAZSA-N
MW329.39 g/mol
LogP1.62
Rot. Bonds

About tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate

tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate (PubChem CID 59903995) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
PubChem CID59903995
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)OC3C21
InChIInChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m0/s1
InChIKeyVTJSHOSUGWRQKB-TWJXAIAZSA-N
XLogP1.62
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 42598100
tert-butyl (1R,7R,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
CID 91130214
tert-butyl (7R,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
CID 140437570
tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11012565
tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 11449530
tert-butyl (4aR,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 11460867
Tert-butyl 7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 72965998
tert-butyl (4aR,8S,8aR)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 130763690
tert-butyl (4aR,8R,8aR)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 130989031
tert-butyl (1R,2S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
CID 159078217
tert-butyl (1R,2S,7S,9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate
CID 159078218

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The IUPAC name of tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate (CID 59903995) is tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate.
What is the SMILES notation for tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The canonical SMILES for tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2OC(O)C3OC(C)(C)OC3C21.
What is the InChIKey of tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
The InChIKey is VTJSHOSUGWRQKB-TWJXAIAZSA-N. The full InChI is InChI=1S/C16H27NO6/c1-15(2,3)23-14(19)17-8-6-7-9-10(17)11-12(13(18)20-9)22-16(4,5)21-11/h9-13,18H,6-8H2,1-5H3/t9-,10?,11?,12?,13?/m0/s1.
What are the key properties of tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate?
tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9S)-7-hydroxy-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecane-13-carboxylate is sourced from PubChem (CID 59903995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).