2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate

C14H23NO2 — CID 123267538

IUPAC2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
SMILESC#CC1CC(C)CN1C(=O)OC(C)(C)C(C)C
InChIInChI=1S/C14H23NO2/c1-7-12-8-11(4)9-15(12)13(16)17-14(5,6)10(2)3/h1,10-12H,8-9H2,2-6H3
InChIKeyWBHDTSBNZJHJEO-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.90
Rot. Bonds2

About 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate

2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate (PubChem CID 123267538) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
PubChem CID123267538
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
SMILESC#CC1CC(C)CN1C(=O)OC(C)(C)C(C)C
InChIInChI=1S/C14H23NO2/c1-7-12-8-11(4)9-15(12)13(16)17-14(5,6)10(2)3/h1,10-12H,8-9H2,2-6H3
InChIKeyWBHDTSBNZJHJEO-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.90
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,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol
CID 168880585
[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 87961446
tert-butyl (2S)-2-formyloxy-4-methylpyrrolidine-1-carboxylate
CID 174682221
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate (CID 123267538) is 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate is C#CC1CC(C)CN1C(=O)OC(C)(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate?
The InChIKey is WBHDTSBNZJHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-7-12-8-11(4)9-15(12)13(16)17-14(5,6)10(2)3/h1,10-12H,8-9H2,2-6H3.
What are the key properties of 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate?
2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).