tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate

C10H15F2NO3 — CID 23511694

IUPACtert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C=O
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3
InChIKeyAOVSULZRHILJIN-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate (PubChem CID 23511694) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate
PubChem CID23511694
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C=O
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3
InChIKeyAOVSULZRHILJIN-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.83
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 (2S)-2-formylpyrrolidine-1-carboxylate
CID 2734674
1-Boc-2-Formylpyrrolidine
CID 4227815
N-(tert-Butoxycarbonyl)-D-prolinal
CID 7009153
Tert-butyl 2-formyl-2-methylpyrrolidine-1-carboxylate
CID 22456683
tert-butyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 22876086
tert-butyl (2R)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 53906865
tert-butyl (2S,4R)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58247368
tert-butyl (2S,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 58778610
1,1-Dimethylethyl (2S)-4,4-difluoro-2-formyl-1-pyrrolidinecarboxylate
CID 86635622
Tert-butyl 2-formyl-3-methylpyrrolidine-1-carboxylate
CID 87098611
Tert-butyl 2-formyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 117274666
Tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate
CID 118989094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate (CID 23511694) is tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C=O.
What is the InChIKey of tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate?
The InChIKey is AOVSULZRHILJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23511694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).