(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane

C21H23N3O2 — CID 15012932

IUPAC(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H](Cc2ccccc2)N=[N+]=[N-])[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C21H23N3O2/c1-21(2)25-19(14-13-16-9-5-3-6-10-16)20(26-21)18(23-24-22)15-17-11-7-4-8-12-17/h3-14,18-20H,15H2,1-2H3/b14-13+/t18-,19+,20+/m0/s1
InChIKeyWJAJHUWPVPCQTR-XKTFHJRVSA-N
MW349.43 g/mol
LogP5.14
Rot. Bonds6

About (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane

(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane (PubChem CID 15012932) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane
PubChem CID15012932
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H](Cc2ccccc2)N=[N+]=[N-])[C@@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C21H23N3O2/c1-21(2)25-19(14-13-16-9-5-3-6-10-16)20(26-21)18(23-24-22)15-17-11-7-4-8-12-17/h3-14,18-20H,15H2,1-2H3/b14-13+/t18-,19+,20+/m0/s1
InChIKeyWJAJHUWPVPCQTR-XKTFHJRVSA-N
XLogP5.14
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane (CID 15012932) is (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane is CC1(C)O[C@H]([C@H](Cc2ccccc2)N=[N+]=[N-])[C@@H](/C=C/c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane?
The InChIKey is WJAJHUWPVPCQTR-XKTFHJRVSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2)25-19(14-13-16-9-5-3-6-10-16)20(26-21)18(23-24-22)15-17-11-7-4-8-12-17/h3-14,18-20H,15H2,1-2H3/b14-13+/t18-,19+,20+/m0/s1.
What are the key properties of (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane?
(4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane has a molecular weight of 349.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(1S)-1-azido-2-phenylethyl]-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolane is sourced from PubChem (CID 15012932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).