tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate

C16H18F2N2O2 — CID 123814853

IUPACtert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)cc(C2C[C@H](F)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-12(18)8-14(20)10-5-11(17)7-13(6-10)19-4/h5-7,12,14H,8-9H2,1-3H3/t12-,14?/m0/s1
InChIKeyFLDLRJYAOLNJPG-NBFOIZRFSA-N
MW308.33 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate

tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate (PubChem CID 123814853) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
PubChem CID123814853
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)cc(C2C[C@H](F)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-12(18)8-14(20)10-5-11(17)7-13(6-10)19-4/h5-7,12,14H,8-9H2,1-3H3/t12-,14?/m0/s1
InChIKeyFLDLRJYAOLNJPG-NBFOIZRFSA-N
XLogP4.40
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate (CID 123814853) is tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate is [C-]#[N+]c1cc(F)cc(C2C[C@H](F)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The InChIKey is FLDLRJYAOLNJPG-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-12(18)8-14(20)10-5-11(17)7-13(6-10)19-4/h5-7,12,14H,8-9H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123814853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).