tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate

C15H24F2N2O3 — CID 126653795

IUPACtert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24F2N2O3/c1-9(2)11(17)7-18-13(20)12-6-10(16)8-19(12)14(21)22-15(3,4)5/h10,12H,6-8H2,1-5H3,(H,18,20)/t10-,12+/m1/s1
InChIKeyQPIHVIPOXKDZFD-PWSUYJOCSA-N
MW318.36 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126653795) has the molecular formula C15H24F2N2O3 and a molecular weight of 318.36 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126653795
Molecular FormulaC15H24F2N2O3
Molecular Weight318.36 g/mol
Exact Mass318.18
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24F2N2O3/c1-9(2)11(17)7-18-13(20)12-6-10(16)8-19(12)14(21)22-15(3,4)5/h10,12H,6-8H2,1-5H3,(H,18,20)/t10-,12+/m1/s1
InChIKeyQPIHVIPOXKDZFD-PWSUYJOCSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate (CID 126653795) is tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QPIHVIPOXKDZFD-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H24F2N2O3/c1-9(2)11(17)7-18-13(20)12-6-10(16)8-19(12)14(21)22-15(3,4)5/h10,12H,6-8H2,1-5H3,(H,18,20)/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 318.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126653795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).