tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate

C12H23N3O3 — CID 63302878

IUPACtert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
SMILESCC(=O)NCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-9(16)13-5-6-14-10-7-15(8-10)11(17)18-12(2,3)4/h10,14H,5-8H2,1-4H3,(H,13,16)
InChIKeyKCGUZKDWLCWMPV-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.33
Rot. Bonds4

About tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate

tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate (PubChem CID 63302878) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
PubChem CID63302878
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
SMILESCC(=O)NCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-9(16)13-5-6-14-10-7-15(8-10)11(17)18-12(2,3)4/h10,14H,5-8H2,1-4H3,(H,13,16)
InChIKeyKCGUZKDWLCWMPV-UHFFFAOYSA-N
XLogP0.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate
CID 102672860
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-methyl-5-(propylamino)piperidine-1-carboxylate
CID 83990962
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-(3-sulfamoylpropylamino)azetidine-1-carboxylate
CID 63302897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate (CID 63302878) is tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate is CC(=O)NCCNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate?
The InChIKey is KCGUZKDWLCWMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(16)13-5-6-14-10-7-15(8-10)11(17)18-12(2,3)4/h10,14H,5-8H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate?
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 63302878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).