butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

C10H17F2NO2 — CID 175988837

IUPACbutyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C10H17F2NO2/c1-3-4-5-15-9(14)13-7-10(11,12)6-8(13)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyDESYRVSRHVYRBS-QMMMGPOBSA-N
MW221.25 g/mol
LogP2.65
Rot. Bonds3

About butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 175988837) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID175988837
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Namebutyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@@H]1C
InChIInChI=1S/C10H17F2NO2/c1-3-4-5-15-9(14)13-7-10(11,12)6-8(13)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyDESYRVSRHVYRBS-QMMMGPOBSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (CID 175988837) is butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(F)(F)C[C@@H]1C.
What is the InChIKey of butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is DESYRVSRHVYRBS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-3-4-5-15-9(14)13-7-10(11,12)6-8(13)2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?
butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175988837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).