1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate

C11H18F3NO2 — CID 170766739

IUPAC1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-3-4-9-5-6-15(7-9)10(16)17-8(2)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyKJBDYPFIOQIIEX-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.20
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate

1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate (PubChem CID 170766739) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate
PubChem CID170766739
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-3-4-9-5-6-15(7-9)10(16)17-8(2)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyKJBDYPFIOQIIEX-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate (CID 170766739) is 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate is CCCC1CCN(C(=O)OC(C)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate?
The InChIKey is KJBDYPFIOQIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-3-4-9-5-6-15(7-9)10(16)17-8(2)11(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170766739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).