[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate

C15H19N3O4 — CID 59011005

IUPAC[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H](OCc2ccccc2)C(N=[N+]=[N-])CO1
InChIInChI=1S/C15H19N3O4/c1-11(19)20-9-13-7-15(14(10-21-13)17-18-16)22-8-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1
InChIKeyPAFLQKPJKYNUPS-NRXISQOPSA-N
MW305.33 g/mol
LogP2.60
Rot. Bonds6

About [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate

[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 59011005) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID59011005
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H](OCc2ccccc2)C(N=[N+]=[N-])CO1
InChIInChI=1S/C15H19N3O4/c1-11(19)20-9-13-7-15(14(10-21-13)17-18-16)22-8-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1
InChIKeyPAFLQKPJKYNUPS-NRXISQOPSA-N
XLogP2.60
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 59011005) is [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OCC1C[C@H](OCc2ccccc2)C(N=[N+]=[N-])CO1.
What is the InChIKey of [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is PAFLQKPJKYNUPS-NRXISQOPSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-11(19)20-9-13-7-15(14(10-21-13)17-18-16)22-8-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1.
What are the key properties of [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate?
[(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 305.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-azido-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 59011005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).