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

C12H22N2O2 — CID 130068060

IUPACtert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-6-12(13)7-8-14(9-12)10(15)16-11(2,3)4/h5H,1,6-9,13H2,2-4H3
InChIKeyNIJUVWOOJQTXTQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.90
Rot. Bonds2

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

tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 130068060) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID130068060
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-5-6-12(13)7-8-14(9-12)10(15)16-11(2,3)4/h5H,1,6-9,13H2,2-4H3
InChIKeyNIJUVWOOJQTXTQ-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate (CID 130068060) is tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1(N)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is NIJUVWOOJQTXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-6-12(13)7-8-14(9-12)10(15)16-11(2,3)4/h5H,1,6-9,13H2,2-4H3.
What are the key properties of tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130068060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).