tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane

C16H33NO3 — CID 145330639

IUPACtert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
SMILESC=CCOC1CCN(C(=O)OC(C)(C)C)C1.CC.CC
InChIInChI=1S/C12H21NO3.2C2H6/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4;2*1-2/h5,10H,1,6-9H2,2-4H3;2*1-2H3
InChIKeyOTXCOCFZKGNKPE-UHFFFAOYSA-N
MW287.44 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane

tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane (PubChem CID 145330639) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
PubChem CID145330639
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Nametert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
SMILESC=CCOC1CCN(C(=O)OC(C)(C)C)C1.CC.CC
InChIInChI=1S/C12H21NO3.2C2H6/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4;2*1-2/h5,10H,1,6-9H2,2-4H3;2*1-2H3
InChIKeyOTXCOCFZKGNKPE-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane (CID 145330639) is tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane is C=CCOC1CCN(C(=O)OC(C)(C)C)C1.CC.CC.
What is the InChIKey of tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane?
The InChIKey is OTXCOCFZKGNKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.2C2H6/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4;2*1-2/h5,10H,1,6-9H2,2-4H3;2*1-2H3.
What are the key properties of tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane?
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane has a molecular weight of 287.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145330639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).