ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate

C25H23F2N3O3 — CID 166716295

IUPACethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2/C=C/c2ccccc2)no1
InChIInChI=1S/C25H23F2N3O3/c1-2-32-24(31)22-13-18(29-33-22)12-17-9-11-23(30-14-19-20(15-30)25(19,26)27)28-21(17)10-8-16-6-4-3-5-7-16/h3-11,13,19-20H,2,12,14-15H2,1H3/b10-8+/t19-,20?/m0/s1
InChIKeyMQYUUKDWDHTFDZ-JZHLKRQESA-N
MW451.47 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate

ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate (PubChem CID 166716295) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate
PubChem CID166716295
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Nameethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2/C=C/c2ccccc2)no1
InChIInChI=1S/C25H23F2N3O3/c1-2-32-24(31)22-13-18(29-33-22)12-17-9-11-23(30-14-19-20(15-30)25(19,26)27)28-21(17)10-8-16-6-4-3-5-7-16/h3-11,13,19-20H,2,12,14-15H2,1H3/b10-8+/t19-,20?/m0/s1
InChIKeyMQYUUKDWDHTFDZ-JZHLKRQESA-N
XLogP4.71
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
CID 158718268
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 159229844
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156826361
3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid
CID 156826577
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
CID 156826222
5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-2,4-dimethyl-3,4-dihydropyrazole-3-carboxylic acid
CID 163499884
ethyl 5-[[(3-benzyl-1,2-oxazole-5-carbonyl)amino]methyl]furan-2-carboxylate
CID 42169756
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 2-[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 58334161
ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67027154
ethyl acetate;stilbene
CID 159556390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate (CID 166716295) is ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccc(N3CC4[C@H](C3)C4(F)F)nc2/C=C/c2ccccc2)no1.
What is the InChIKey of ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate?
The InChIKey is MQYUUKDWDHTFDZ-JZHLKRQESA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-2-32-24(31)22-13-18(29-33-22)12-17-9-11-23(30-14-19-20(15-30)25(19,26)27)28-21(17)10-8-16-6-4-3-5-7-16/h3-11,13,19-20H,2,12,14-15H2,1H3/b10-8+/t19-,20?/m0/s1.
What are the key properties of ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate?
ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166716295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).