4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

C14H20F5NO3 — CID 91735108

IUPAC4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F5NO3/c1-9(2)5-4-8-23-11(21)10-6-3-7-20(10)12(22)13(15,16)14(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyDXQQXLLEBIOFHD-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.15
Rot. Bonds6

About 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91735108) has the molecular formula C14H20F5NO3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID91735108
Molecular FormulaC14H20F5NO3
Molecular Weight345.31 g/mol
Exact Mass345.14
IUPAC Name4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F5NO3/c1-9(2)5-4-8-23-11(21)10-6-3-7-20(10)12(22)13(15,16)14(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyDXQQXLLEBIOFHD-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 91735108) is 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is DXQQXLLEBIOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F5NO3/c1-9(2)5-4-8-23-11(21)10-6-3-7-20(10)12(22)13(15,16)14(17,18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).