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

C12H19NO2 — CID 142989299

IUPACtert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
SMILESC#C[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-6-10-7-9(2)8-13(10)11(14)15-12(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyJVICZEUOBSUPQO-NXEZZACHSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds

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

tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate (PubChem CID 142989299) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
PubChem CID142989299
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
SMILESC#C[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-6-10-7-9(2)8-13(10)11(14)15-12(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyJVICZEUOBSUPQO-NXEZZACHSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
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

2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 123267538
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
CID 174682221
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 87961446
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate (CID 142989299) is tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate is C#C[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The InChIKey is JVICZEUOBSUPQO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-10-7-9(2)8-13(10)11(14)15-12(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142989299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).