methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate

C20H32F5NO4 — CID 154364466

IUPACmethyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CCC1CCC(O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F5NO4/c1-30-18(29)8-4-2-3-5-14-26-15(10-12-17(26)28)9-11-16(27)7-6-13-19(21,22)20(23,24)25/h15-16,27H,2-14H2,1H3
InChIKeyNWSTUQFCTXAQHF-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.61
Rot. Bonds14

About methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate

methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate (PubChem CID 154364466) has the molecular formula C20H32F5NO4 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate
PubChem CID154364466
Molecular FormulaC20H32F5NO4
Molecular Weight445.47 g/mol
Exact Mass445.23
IUPAC Namemethyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CCC1CCC(O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F5NO4/c1-30-18(29)8-4-2-3-5-14-26-15(10-12-17(26)28)9-11-16(27)7-6-13-19(21,22)20(23,24)25/h15-16,27H,2-14H2,1H3
InChIKeyNWSTUQFCTXAQHF-UHFFFAOYSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate (CID 154364466) is methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)CCC1CCC(O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate?
The InChIKey is NWSTUQFCTXAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F5NO4/c1-30-18(29)8-4-2-3-5-14-26-15(10-12-17(26)28)9-11-16(27)7-6-13-19(21,22)20(23,24)25/h15-16,27H,2-14H2,1H3.
What are the key properties of methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate?
methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate has a molecular weight of 445.47 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 154364466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).