tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane

C14H25NO2 — CID 171093014

IUPACtert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
SMILESC#CC1(C)CCN(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C12H19NO2.C2H6/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4;1-2/h1H,7-9H2,2-5H3;1-2H3
InChIKeyKUTHPGREWWPKNW-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.29
Rot. Bonds

About tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane

tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane (PubChem CID 171093014) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
PubChem CID171093014
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
SMILESC#CC1(C)CCN(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C12H19NO2.C2H6/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4;1-2/h1H,7-9H2,2-5H3;1-2H3
InChIKeyKUTHPGREWWPKNW-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.29
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 (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
CID 170917651
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 4-carbonochloridoyloxy-4-ethynylpiperidine-1-carboxylate
CID 126844305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane (CID 171093014) is tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane is C#CC1(C)CCN(C(=O)OC(C)(C)C)C1.CC.
What is the InChIKey of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane?
The InChIKey is KUTHPGREWWPKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C2H6/c1-6-12(5)7-8-13(9-12)10(14)15-11(2,3)4;1-2/h1H,7-9H2,2-5H3;1-2H3.
What are the key properties of tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane?
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane has a molecular weight of 239.36 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 171093014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).