benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

C21H20N4O5 — CID 56988929

IUPACbenzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCO[C@@H]1C[C@H]2[C@H](N=[N+]=[N-])C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C21H20N4O5/c1-28-16-12-15-17(23-24-22)19(26)25(15)20(29-16)21(27)30-18(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-18,20H,12H2,1H3/t15-,16-,17-,20+/m0/s1
InChIKeyUBLITPKFPLUPPI-OGNFBWPZSA-N
MW408.41 g/mol
LogP2.93
Rot. Bonds6

About benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 56988929) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID56988929
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Namebenzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCO[C@@H]1C[C@H]2[C@H](N=[N+]=[N-])C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C21H20N4O5/c1-28-16-12-15-17(23-24-22)19(26)25(15)20(29-16)21(27)30-18(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-18,20H,12H2,1H3/t15-,16-,17-,20+/m0/s1
InChIKeyUBLITPKFPLUPPI-OGNFBWPZSA-N
XLogP2.93
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.93
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 benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 56988929) is benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is CO[C@@H]1C[C@H]2[C@H](N=[N+]=[N-])C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is UBLITPKFPLUPPI-OGNFBWPZSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-28-16-12-15-17(23-24-22)19(26)25(15)20(29-16)21(27)30-18(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-18,20H,12H2,1H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,4S,6S,7S)-7-azido-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 56988929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).