tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate

C15H25NO4 — CID 135043356

IUPACtert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C=C\[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-9-7-6-8-11-12(10-16)19-15(4,5)18-11/h6,8,11-12H,7,9-10H2,1-5H3/b8-6-/t11-,12+/m1/s1
InChIKeyWJMAVZZTEABYHH-YYYFKNSJSA-N
MW283.37 g/mol
LogP2.70
Rot. Bonds

About tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate

tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate (PubChem CID 135043356) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
PubChem CID135043356
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C=C\[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-9-7-6-8-11-12(10-16)19-15(4,5)18-11/h6,8,11-12H,7,9-10H2,1-5H3/b8-6-/t11-,12+/m1/s1
InChIKeyWJMAVZZTEABYHH-YYYFKNSJSA-N
XLogP2.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate with MolForge

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Related Compounds

(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one
CID 11791272
tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 135030709
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
CID 135031111
tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
CID 135043372
tert-butyl (5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1,10-dioxa-3-azaspiro[4.5]dec-7-ene-3-carboxylate
CID 11014510
2-(1-Allyloxycarbonyl-1,2,5,6-tetrahydropyridin-3-yl)-2-methyl-1,3-dioxolane
CID 15117224
tert-butyl (7Z)-2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate
CID 59921668
tert-butyl 2,2-dimethyl-4,6,9,9a-tetrahydro-3aH-oxocino[4,3-d][1,3]oxazole-1-carboxylate
CID 72596565
tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11149883
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate (CID 135043356) is tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate is CC(C)(C)OC(=O)N1CC/C=C\[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The InChIKey is WJMAVZZTEABYHH-YYYFKNSJSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)20-13(17)16-9-7-6-8-11-12(10-16)19-15(4,5)18-11/h6,8,11-12H,7,9-10H2,1-5H3/b8-6-/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate is sourced from PubChem (CID 135043356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).