carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one

C13H13F2NO4 — CID 161397937

IUPACcarbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one
SMILESCON1C[C@@H](c2c(F)cc(C)cc2F)CC1=O.O=C=O
InChIInChI=1S/C12H13F2NO2.CO2/c1-7-3-9(13)12(10(14)4-7)8-5-11(16)15(6-8)17-2;2-1-3/h3-4,8H,5-6H2,1-2H3;/t8-;/m0./s1
InChIKeyVTVVHIINXBOXDH-QRPNPIFTSA-N
MW285.25 g/mol
LogP1.57
Rot. Bonds2

About carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one

carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one (PubChem CID 161397937) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one.

Molecular Properties

Compound Namecarbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one
PubChem CID161397937
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namecarbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one
SMILESCON1C[C@@H](c2c(F)cc(C)cc2F)CC1=O.O=C=O
InChIInChI=1S/C12H13F2NO2.CO2/c1-7-3-9(13)12(10(14)4-7)8-5-11(16)15(6-8)17-2;2-1-3/h3-4,8H,5-6H2,1-2H3;/t8-;/m0./s1
InChIKeyVTVVHIINXBOXDH-QRPNPIFTSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one?
The IUPAC name of carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one (CID 161397937) is carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one.
What is the SMILES notation for carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one?
The canonical SMILES for carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one is CON1C[C@@H](c2c(F)cc(C)cc2F)CC1=O.O=C=O.
What is the InChIKey of carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one?
The InChIKey is VTVVHIINXBOXDH-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H13F2NO2.CO2/c1-7-3-9(13)12(10(14)4-7)8-5-11(16)15(6-8)17-2;2-1-3/h3-4,8H,5-6H2,1-2H3;/t8-;/m0./s1.
What are the key properties of carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one?
carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one has a molecular weight of 285.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4R)-4-(2,6-difluoro-4-methylphenyl)-1-methoxypyrrolidin-2-one is sourced from PubChem (CID 161397937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).