tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene

C16H30N2O2 — CID 142316671

IUPACtert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O2.C5H8/c1-5-6-12-9-7-13(8-9)10(14)15-11(2,3)4;1-4-5(2)3/h9,12H,5-8H2,1-4H3;4H,1-2H2,3H3
InChIKeyMGWPZHALUPUQJD-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene

tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene (PubChem CID 142316671) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nametert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene
PubChem CID142316671
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H22N2O2.C5H8/c1-5-6-12-9-7-13(8-9)10(14)15-11(2,3)4;1-4-5(2)3/h9,12H,5-8H2,1-4H3;4H,1-2H2,3H3
InChIKeyMGWPZHALUPUQJD-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene?
The IUPAC name of tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene (CID 142316671) is tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene.
What is the SMILES notation for tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene?
The canonical SMILES for tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene is C=CC(=C)C.CCCNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene?
The InChIKey is MGWPZHALUPUQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.C5H8/c1-5-6-12-9-7-13(8-9)10(14)15-11(2,3)4;1-4-5(2)3/h9,12H,5-8H2,1-4H3;4H,1-2H2,3H3.
What are the key properties of tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene?
tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene has a molecular weight of 282.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(propylamino)azetidine-1-carboxylate;2-methylbuta-1,3-diene is sourced from PubChem (CID 142316671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).