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

C13H20F3NO3 — CID 597083

IUPAChexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-3-4-6-9(2)20-11(18)10-7-5-8-17(10)12(19)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyPNNDORFJYRABLT-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.66
Rot. Bonds5

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

hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 597083) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID597083
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namehexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-3-4-6-9(2)20-11(18)10-7-5-8-17(10)12(19)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyPNNDORFJYRABLT-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 597083) is hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCCCC(C)OC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is PNNDORFJYRABLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-3-4-6-9(2)20-11(18)10-7-5-8-17(10)12(19)13(14,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 597083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).