tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate

C14H26N2O3 — CID 102672737

IUPACtert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate
SMILESC=CCCOCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O3/c1-5-6-8-18-9-7-15-12-10-16(11-12)13(17)19-14(2,3)4/h5,12,15H,1,6-11H2,2-4H3
InChIKeySXXLNNOCEDDUBL-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.79
Rot. Bonds7

About tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate

tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate (PubChem CID 102672737) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate
PubChem CID102672737
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate
SMILESC=CCCOCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O3/c1-5-6-8-18-9-7-15-12-10-16(11-12)13(17)19-14(2,3)4/h5,12,15H,1,6-11H2,2-4H3
InChIKeySXXLNNOCEDDUBL-UHFFFAOYSA-N
XLogP1.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate (CID 102672737) is tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate is C=CCCOCCNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate?
The InChIKey is SXXLNNOCEDDUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-5-6-8-18-9-7-15-12-10-16(11-12)13(17)19-14(2,3)4/h5,12,15H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate?
tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-but-3-enoxyethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 102672737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).