tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate

C11H15F2NO2 — CID 163224641

IUPACtert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESC#C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15F2NO2/c1-5-8-6-11(12,13)7-14(8)9(15)16-10(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1
InChIKeyRZPNXCDJCNVCHL-QMMMGPOBSA-N
MW231.24 g/mol
LogP2.26
Rot. Bonds

About tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 163224641) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID163224641
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Nametert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
SMILESC#C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15F2NO2/c1-5-8-6-11(12,13)7-14(8)9(15)16-10(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1
InChIKeyRZPNXCDJCNVCHL-QMMMGPOBSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014877
ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014876
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate (CID 163224641) is tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate is C#C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is RZPNXCDJCNVCHL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-5-8-6-11(12,13)7-14(8)9(15)16-10(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 231.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 163224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).