tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate

C12H17F2NO3 — CID 165463977

IUPACtert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate
SMILESC=CC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO3/c1-5-9(16)8-6-12(13,14)7-15(8)10(17)18-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyCBRIIGOUISUFCA-MRVPVSSYSA-N
MW261.27 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate

tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate (PubChem CID 165463977) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate
PubChem CID165463977
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nametert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate
SMILESC=CC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO3/c1-5-9(16)8-6-12(13,14)7-15(8)10(17)18-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyCBRIIGOUISUFCA-MRVPVSSYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate (CID 165463977) is tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate is C=CC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate?
The InChIKey is CBRIIGOUISUFCA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-5-9(16)8-6-12(13,14)7-15(8)10(17)18-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate?
tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate has a molecular weight of 261.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-difluoro-2-prop-2-enoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165463977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).