tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate

C13H21NO3 — CID 83206134

IUPACtert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
SMILESC#CCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-6-9-16-13(5)7-8-14(10-13)11(15)17-12(2,3)4/h1H,7-10H2,2-5H3
InChIKeyUIJOLPTULKGBIG-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate (PubChem CID 83206134) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
PubChem CID83206134
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
SMILESC#CCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-6-9-16-13(5)7-8-14(10-13)11(15)17-12(2,3)4/h1H,7-10H2,2-5H3
InChIKeyUIJOLPTULKGBIG-UHFFFAOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(tert-butylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916206
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
CID 106938832
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916187
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl 3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 83207230
tert-butyl 3-methyl-3-[(2-methyltetrazol-5-yl)methoxy]pyrrolidine-1-carboxylate
CID 107044470
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate (CID 83206134) is tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate is C#CCOC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate?
The InChIKey is UIJOLPTULKGBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-9-16-13(5)7-8-14(10-13)11(15)17-12(2,3)4/h1H,7-10H2,2-5H3.
What are the key properties of tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 83206134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).