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

C11H16F3NO3 — CID 597070

IUPACbutan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-3-7(2)18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyGNEZCOPNKMDDTM-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.88
Rot. Bonds3

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

butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 597070) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID597070
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-3-7(2)18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyGNEZCOPNKMDDTM-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 597070) is butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is GNEZCOPNKMDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-7(2)18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 597070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).