tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate

C11H16FNO2 — CID 171934896

IUPACtert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
SMILESC#C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H16FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h1H,6-8H2,2-4H3/t11-/m1/s1
InChIKeyCOPKPGQMTZSZEI-LLVKDONJSA-N
MW213.25 g/mol
LogP1.97
Rot. Bonds

About tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate

tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate (PubChem CID 171934896) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
PubChem CID171934896
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Nametert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
SMILESC#C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H16FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h1H,6-8H2,2-4H3/t11-/m1/s1
InChIKeyCOPKPGQMTZSZEI-LLVKDONJSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.97
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 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 4-carbonochloridoyloxy-4-ethynylpiperidine-1-carboxylate
CID 126844305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate (CID 171934896) is tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate is C#C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is COPKPGQMTZSZEI-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-5-11(12)6-7-13(8-11)9(14)15-10(2,3)4/h1H,6-8H2,2-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 213.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171934896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).