tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate

C12H20F2N2O3 — CID 163568276

IUPACtert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(F)NC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F2N2O3/c1-7(13)15-10(17)9-8(14)5-6-16(9)11(18)19-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,17)/t7?,8-,9-/m0/s1
InChIKeyFXBDSLLXTXZLTL-NPPUSCPJSA-N
MW278.30 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 163568276) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID163568276
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Nametert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(F)NC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F2N2O3/c1-7(13)15-10(17)9-8(14)5-6-16(9)11(18)19-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,17)/t7?,8-,9-/m0/s1
InChIKeyFXBDSLLXTXZLTL-NPPUSCPJSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate (CID 163568276) is tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate is CC(F)NC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is FXBDSLLXTXZLTL-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-7(13)15-10(17)9-8(14)5-6-16(9)11(18)19-12(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,17)/t7?,8-,9-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-fluoro-2-(1-fluoroethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163568276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).