methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

C28H28N4O2 — CID 10599739

IUPACmethyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCOC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C/CN=[N+]=[N-]
InChIInChI=1S/C28H28N4O2/c1-27(2,18-11-19-30-32-29)25(26(33)34-3)31-28(20-12-5-4-6-13-20)23-16-9-7-14-21(23)22-15-8-10-17-24(22)28/h4-18,25,31H,19H2,1-3H3/b18-11+/t25-/m0/s1
InChIKeyNVQIFLFTOCEEGK-AIHHMALZSA-N
MW452.56 g/mol
LogP5.98
Rot. Bonds8

About methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (PubChem CID 10599739) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
PubChem CID10599739
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Namemethyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCOC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C/CN=[N+]=[N-]
InChIInChI=1S/C28H28N4O2/c1-27(2,18-11-19-30-32-29)25(26(33)34-3)31-28(20-12-5-4-6-13-20)23-16-9-7-14-21(23)22-15-8-10-17-24(22)28/h4-18,25,31H,19H2,1-3H3/b18-11+/t25-/m0/s1
InChIKeyNVQIFLFTOCEEGK-AIHHMALZSA-N
XLogP5.98
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The IUPAC name of methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (CID 10599739) is methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.
What is the SMILES notation for methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The canonical SMILES for methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is COC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C/CN=[N+]=[N-].
What is the InChIKey of methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The InChIKey is NVQIFLFTOCEEGK-AIHHMALZSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-27(2,18-11-19-30-32-29)25(26(33)34-3)31-28(20-12-5-4-6-13-20)23-16-9-7-14-21(23)22-15-8-10-17-24(22)28/h4-18,25,31H,19H2,1-3H3/b18-11+/t25-/m0/s1.
What are the key properties of methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate has a molecular weight of 452.56 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is sourced from PubChem (CID 10599739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).