tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate

C15H28N4O2 — CID 111911150

IUPACtert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate
SMILESCC1CCN(/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C15H28N4O2/c1-11-5-7-18(8-6-11)13(16)17-12-9-19(10-12)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H2,16,17)
InChIKeyCAMUBNOTDHCOJB-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate

tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate (PubChem CID 111911150) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate
PubChem CID111911150
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Nametert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate
SMILESCC1CCN(/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C15H28N4O2/c1-11-5-7-18(8-6-11)13(16)17-12-9-19(10-12)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H2,16,17)
InChIKeyCAMUBNOTDHCOJB-UHFFFAOYSA-N
XLogP1.65
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59070240
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tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
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tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
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tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 4-[2-methyl-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 75421507
tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
CID 178140697
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate (CID 111911150) is tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate is CC1CCN(/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate?
The InChIKey is CAMUBNOTDHCOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-11-5-7-18(8-6-11)13(16)17-12-9-19(10-12)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate?
tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]azetidine-1-carboxylate is sourced from PubChem (CID 111911150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).