[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate

C23H25F2N3O5 — CID 11554409

IUPAC[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](COC(=O)c2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C23H25F2N3O5/c1-22(2)32-14-18(33-22)20(30-13-16-9-5-3-6-10-16)23(24,25)19(27-28-26)15-31-21(29)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyCMXIZCZSBKIJTG-HSALFYBXSA-N
MW461.47 g/mol
LogP4.89
Rot. Bonds10

About [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate

[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate (PubChem CID 11554409) has the molecular formula C23H25F2N3O5 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate.

Molecular Properties

Compound Name[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
PubChem CID11554409
Molecular FormulaC23H25F2N3O5
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
SMILESCC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](COC(=O)c2ccccc2)N=[N+]=[N-])O1
InChIInChI=1S/C23H25F2N3O5/c1-22(2)32-14-18(33-22)20(30-13-16-9-5-3-6-10-16)23(24,25)19(27-28-26)15-31-21(29)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyCMXIZCZSBKIJTG-HSALFYBXSA-N
XLogP4.89
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
CID 11222691
(5-Azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl)methyl benzoate
CID 489481
5-Azido-3-O-benzoyl-6-O-tert-butyldiphenylsilyl-5-deoxy-1,2-O-isopropylidene talofuranose
CID 197439
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CID 11520075
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
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CID 15221395
2,3-di-O-benzoyl-4-deoxy-4-fluoro-d-xylopyranosyl azide
CID 129847371
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 134881088
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
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CID 135024293

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The IUPAC name of [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate (CID 11554409) is [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate.
What is the SMILES notation for [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The canonical SMILES for [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate is CC1(C)OC[C@H]([C@@H](OCc2ccccc2)C(F)(F)[C@H](COC(=O)c2ccccc2)N=[N+]=[N-])O1.
What is the InChIKey of [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The InChIKey is CMXIZCZSBKIJTG-HSALFYBXSA-N. The full InChI is InChI=1S/C23H25F2N3O5/c1-22(2)32-14-18(33-22)20(30-13-16-9-5-3-6-10-16)23(24,25)19(27-28-26)15-31-21(29)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate has a molecular weight of 461.47 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate is sourced from PubChem (CID 11554409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).