1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene

C17H18BrN3O2 — CID 72546689

IUPAC1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene
SMILESCOCO[C@@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O2/c1-22-12-23-17(14-5-3-2-4-6-14)16(11-20-21-19)13-7-9-15(18)10-8-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyWCZFCEGDGZXQRV-IRXDYDNUSA-N
MW376.25 g/mol
LogP5.20
Rot. Bonds8

About 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene

1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene (PubChem CID 72546689) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene.

Molecular Properties

Compound Name1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene
PubChem CID72546689
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene
SMILESCOCO[C@@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O2/c1-22-12-23-17(14-5-3-2-4-6-14)16(11-20-21-19)13-7-9-15(18)10-8-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyWCZFCEGDGZXQRV-IRXDYDNUSA-N
XLogP5.20
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 55.20
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene?
The IUPAC name of 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene (CID 72546689) is 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene.
What is the SMILES notation for 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene?
The canonical SMILES for 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene is COCO[C@@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccc(Br)cc1.
What is the InChIKey of 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene?
The InChIKey is WCZFCEGDGZXQRV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-22-12-23-17(14-5-3-2-4-6-14)16(11-20-21-19)13-7-9-15(18)10-8-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene?
1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene has a molecular weight of 376.25 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene is sourced from PubChem (CID 72546689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).