butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate

C13H19F3N2O4 — CID 527827

IUPACbutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O4/c1-2-3-7-22-10(19)8-17-11(20)9-5-4-6-18(9)12(21)13(14,15)16/h9H,2-8H2,1H3,(H,17,20)
InChIKeyDMNCGYCOMGMHAA-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.00
Rot. Bonds6

About butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate

butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 527827) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate
PubChem CID527827
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Namebutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O4/c1-2-3-7-22-10(19)8-17-11(20)9-5-4-6-18(9)12(21)13(14,15)16/h9H,2-8H2,1H3,(H,17,20)
InChIKeyDMNCGYCOMGMHAA-UHFFFAOYSA-N
XLogP1.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.00
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 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate (CID 527827) is butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate is CCCCOC(=O)CNC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is DMNCGYCOMGMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-2-3-7-22-10(19)8-17-11(20)9-5-4-6-18(9)12(21)13(14,15)16/h9H,2-8H2,1H3,(H,17,20).
What are the key properties of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate?
butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 324.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 527827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).