tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C15H27F2NO4 — CID 170357020

IUPACtert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C(O)F)C1(C(C)C(O)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27F2NO4/c1-9(11(16)19)15(10(2)12(17)20)6-7-18(8-15)13(21)22-14(3,4)5/h9-12,19-20H,6-8H2,1-5H3
InChIKeyVAFNSCZATXGXRG-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 170357020) has the molecular formula C15H27F2NO4 and a molecular weight of 323.38 g/mol. Its IUPAC name is tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID170357020
Molecular FormulaC15H27F2NO4
Molecular Weight323.38 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C(O)F)C1(C(C)C(O)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27F2NO4/c1-9(11(16)19)15(10(2)12(17)20)6-7-18(8-15)13(21)22-14(3,4)5/h9-12,19-20H,6-8H2,1-5H3
InChIKeyVAFNSCZATXGXRG-UHFFFAOYSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 170357020) is tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is CC(C(O)F)C1(C(C)C(O)F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is VAFNSCZATXGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO4/c1-9(11(16)19)15(10(2)12(17)20)6-7-18(8-15)13(21)22-14(3,4)5/h9-12,19-20H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis(1-fluoro-1-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170357020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).