tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate

C10H16FNO3 — CID 86614993

IUPACtert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C=O
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyPABLOPMZCFQFHB-JGVFFNPUSA-N
MW217.24 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate (PubChem CID 86614993) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
PubChem CID86614993
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nametert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C=O
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyPABLOPMZCFQFHB-JGVFFNPUSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl (2R,4S)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 121403612
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl (2S,4R)-4-fluoro-2-formyloxypyrrolidine-1-carboxylate
CID 166040386
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate (CID 86614993) is tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C=O.
What is the InChIKey of tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate?
The InChIKey is PABLOPMZCFQFHB-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate has a molecular weight of 217.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86614993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).