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

C13H17N3O2 — CID 11086089

IUPAC(4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@@H](Cc2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C13H17N3O2/c1-13(2)17-9-12(18-13)11(15-16-14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMMIDEFVNGDKICE-VXGBXAGGSA-N
MW247.30 g/mol
LogP3.06
Rot. Bonds4

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

(4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11086089) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11086089
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@@H](Cc2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C13H17N3O2/c1-13(2)17-9-12(18-13)11(15-16-14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyMMIDEFVNGDKICE-VXGBXAGGSA-N
XLogP3.06
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.06
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 (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane (CID 11086089) is (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H]([C@@H](Cc2ccccc2)N=[N+]=[N-])O1.
What is the InChIKey of (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is MMIDEFVNGDKICE-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2)17-9-12(18-13)11(15-16-14)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 247.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11086089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).