tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate

C11H23N3O2 — CID 63303270

IUPACtert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCCN)C1
InChIInChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-7-9(8-14)13-6-4-5-12/h9,13H,4-8,12H2,1-3H3
InChIKeyIYGNDTAFJIVAKE-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.54
Rot. Bonds4

About tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate

tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate (PubChem CID 63303270) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
PubChem CID63303270
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCCN)C1
InChIInChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-7-9(8-14)13-6-4-5-12/h9,13H,4-8,12H2,1-3H3
InChIKeyIYGNDTAFJIVAKE-UHFFFAOYSA-N
XLogP0.54
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.54
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 3-(3-sulfamoylpropylamino)azetidine-1-carboxylate
CID 63302897
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]azetidine-1-carboxylate
CID 67392129
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
CID 79113684
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]azetidine-1-carboxylate
CID 63303097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate (CID 63303270) is tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCCCN)C1.
What is the InChIKey of tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate?
The InChIKey is IYGNDTAFJIVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-7-9(8-14)13-6-4-5-12/h9,13H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate?
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate is sourced from PubChem (CID 63303270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).