tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate

C11H19FN2O3 — CID 122490106

IUPACtert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FN2O3/c1-6-7(12)5-8(9(13)15)14(6)10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H2,13,15)/t6-,7+,8-/m0/s1
InChIKeyUNESIAKTDHSWGX-RNJXMRFFSA-N
MW246.28 g/mol
LogP1.21
Rot. Bonds1

About tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490106) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122490106
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Nametert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FN2O3/c1-6-7(12)5-8(9(13)15)14(6)10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H2,13,15)/t6-,7+,8-/m0/s1
InChIKeyUNESIAKTDHSWGX-RNJXMRFFSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122490106) is tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(N)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is UNESIAKTDHSWGX-RNJXMRFFSA-N. The full InChI is InChI=1S/C11H19FN2O3/c1-6-7(12)5-8(9(13)15)14(6)10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H2,13,15)/t6-,7+,8-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 246.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-5-carbamoyl-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).