[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate

C16H28F2N4O5 — CID 76655052

IUPAC[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate
SMILESCN(C(=O)OC(C)(C)C)C(COC(=O)OC(C)(C)C)CC(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C16H28F2N4O5/c1-14(2,3)26-12(23)22(7)11(8-16(17,18)10-20-21-19)9-25-13(24)27-15(4,5)6/h11H,8-10H2,1-7H3
InChIKeyDHGCOGBPAYYVQT-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.51
Rot. Bonds7

About [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate

[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate (PubChem CID 76655052) has the molecular formula C16H28F2N4O5 and a molecular weight of 394.42 g/mol. Its IUPAC name is [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate.

Molecular Properties

Compound Name[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate
PubChem CID76655052
Molecular FormulaC16H28F2N4O5
Molecular Weight394.42 g/mol
Exact Mass394.20
IUPAC Name[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate
SMILESCN(C(=O)OC(C)(C)C)C(COC(=O)OC(C)(C)C)CC(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C16H28F2N4O5/c1-14(2,3)26-12(23)22(7)11(8-16(17,18)10-20-21-19)9-25-13(24)27-15(4,5)6/h11H,8-10H2,1-7H3
InChIKeyDHGCOGBPAYYVQT-UHFFFAOYSA-N
XLogP4.51
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate?
The IUPAC name of [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate (CID 76655052) is [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate.
What is the SMILES notation for [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate?
The canonical SMILES for [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate is CN(C(=O)OC(C)(C)C)C(COC(=O)OC(C)(C)C)CC(F)(F)CN=[N+]=[N-].
What is the InChIKey of [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate?
The InChIKey is DHGCOGBPAYYVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N4O5/c1-14(2,3)26-12(23)22(7)11(8-16(17,18)10-20-21-19)9-25-13(24)27-15(4,5)6/h11H,8-10H2,1-7H3.
What are the key properties of [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate?
[5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate has a molecular weight of 394.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-4,4-difluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] tert-butyl carbonate is sourced from PubChem (CID 76655052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).