tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate

C25H37NO6 — CID 71661672

IUPACtert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate
SMILESCOc1ccc([C@@H](C)N2CC/C=C\[C@@H]3OC(C)(C)O[C@H]3[C@@H]2[C@@H](O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-16(17-11-13-18(29-7)14-12-17)26-15-9-8-10-19-22(31-25(5,6)30-19)20(26)21(27)23(28)32-24(2,3)4/h8,10-14,16,19-22,27H,9,15H2,1-7H3/b10-8-/t16-,19+,20+,21-,22-/m1/s1
InChIKeyWPYXDJXHCDPPCT-BEDNAAINSA-N
MW447.57 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate

tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate (PubChem CID 71661672) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate
PubChem CID71661672
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate
SMILESCOc1ccc([C@@H](C)N2CC/C=C\[C@@H]3OC(C)(C)O[C@H]3[C@@H]2[C@@H](O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-16(17-11-13-18(29-7)14-12-17)26-15-9-8-10-19-22(31-25(5,6)30-19)20(26)21(27)23(28)32-24(2,3)4/h8,10-14,16,19-22,27H,9,15H2,1-7H3/b10-8-/t16-,19+,20+,21-,22-/m1/s1
InChIKeyWPYXDJXHCDPPCT-BEDNAAINSA-N
XLogP3.61
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate (CID 71661672) is tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate is COc1ccc([C@@H](C)N2CC/C=C\[C@@H]3OC(C)(C)O[C@H]3[C@@H]2[C@@H](O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate?
The InChIKey is WPYXDJXHCDPPCT-BEDNAAINSA-N. The full InChI is InChI=1S/C25H37NO6/c1-16(17-11-13-18(29-7)14-12-17)26-15-9-8-10-19-22(31-25(5,6)30-19)20(26)21(27)23(28)32-24(2,3)4/h8,10-14,16,19-22,27H,9,15H2,1-7H3/b10-8-/t16-,19+,20+,21-,22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate?
tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate has a molecular weight of 447.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 71661672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).