(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine

C10H15F2N — CID 157285289

IUPAC(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
SMILESC#C[C@@H]1CC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C10H15F2N/c1-5-8-6-10(11,12)7-13(8)9(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m1/s1
InChIKeyBADUFWYOAJSYAE-MRVPVSSYSA-N
MW187.23 g/mol
LogP2.13
Rot. Bonds

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

(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine (PubChem CID 157285289) has the molecular formula C10H15F2N and a molecular weight of 187.23 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
PubChem CID157285289
Molecular FormulaC10H15F2N
Molecular Weight187.23 g/mol
Exact Mass187.12
IUPAC Name(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
SMILESC#C[C@@H]1CC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C10H15F2N/c1-5-8-6-10(11,12)7-13(8)9(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m1/s1
InChIKeyBADUFWYOAJSYAE-MRVPVSSYSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014876
1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014877
(2S)-1-tert-butyl-4,4-difluoro-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine
CID 159630663
1-[(2R)-1-tert-butyl-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 155624492
(2R)-1-tert-butyl-4,4-difluoro-N-methylpyrrolidine-2-carboxamide
CID 155627087
2-tert-butyl-3-ethynyl-2-azabicyclo[3.1.0]hexane
CID 156685076
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
4,4-difluoro-2-(2-fluoropropan-2-yl)-1-methylpyrrolidine
CID 176557306
[(3S,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-3-yl]methanamine
CID 147072230

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine?
The IUPAC name of (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine (CID 157285289) is (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine.
What is the SMILES notation for (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine?
The canonical SMILES for (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine is C#C[C@@H]1CC(F)(F)CN1C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine?
The InChIKey is BADUFWYOAJSYAE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15F2N/c1-5-8-6-10(11,12)7-13(8)9(2,3)4/h1,8H,6-7H2,2-4H3/t8-/m1/s1.
What are the key properties of (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine?
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine has a molecular weight of 187.23 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine is sourced from PubChem (CID 157285289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).