pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C12H18F3NO3 — CID 597076

IUPACpentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-5-8(2)19-10(17)9-6-4-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyREWXHSARLPPFNR-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.27
Rot. Bonds4

About pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 597076) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID597076
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namepentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-5-8(2)19-10(17)9-6-4-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyREWXHSARLPPFNR-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 597076) is pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is REWXHSARLPPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-5-8(2)19-10(17)9-6-4-7-16(9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).