butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C11H16F3NO4 — CID 602655

IUPACbutyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-3-4-19-9(17)8-5-7(16)6-15(8)10(18)11(12,13)14/h7-8,16H,2-6H2,1H3
InChIKeyJBCQUAQJOJTJBZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP0.85
Rot. Bonds4

About butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 602655) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID602655
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namebutyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-3-4-19-9(17)8-5-7(16)6-15(8)10(18)11(12,13)14/h7-8,16H,2-6H2,1H3
InChIKeyJBCQUAQJOJTJBZ-UHFFFAOYSA-N
XLogP0.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 602655) is butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CC(O)CN1C(=O)C(F)(F)F.
What is the InChIKey of butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is JBCQUAQJOJTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-2-3-4-19-9(17)8-5-7(16)6-15(8)10(18)11(12,13)14/h7-8,16H,2-6H2,1H3.
What are the key properties of butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 283.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 602655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).