tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate

C12H21NO2 — CID 129095066

IUPACtert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyJLCHGJZGKJJHNB-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 129095066) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID129095066
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyJLCHGJZGKJJHNB-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate (CID 129095066) is tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is JLCHGJZGKJJHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 211.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 129095066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).