tert-butyl 3-carbamoyliminoazetidine-1-carboxylate

C9H15N3O3 — CID 162513112

IUPACtert-butyl 3-carbamoyliminoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=NC(N)=O)C1
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-4-6(5-12)11-7(10)13/h4-5H2,1-3H3,(H2,10,13)
InChIKeyJOUCRYJQZUQHLV-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.76
Rot. Bonds

About tert-butyl 3-carbamoyliminoazetidine-1-carboxylate

tert-butyl 3-carbamoyliminoazetidine-1-carboxylate (PubChem CID 162513112) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is tert-butyl 3-carbamoyliminoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyliminoazetidine-1-carboxylate
PubChem CID162513112
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nametert-butyl 3-carbamoyliminoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=NC(N)=O)C1
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-4-6(5-12)11-7(10)13/h4-5H2,1-3H3,(H2,10,13)
InChIKeyJOUCRYJQZUQHLV-UHFFFAOYSA-N
XLogP0.76
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
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tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
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tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate
CID 162514878
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl (7E)-7-hydroxyimino-5-azaspiro[2.4]heptane-5-carboxylate
CID 11390503
tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
CID 145099255
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyliminoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyliminoazetidine-1-carboxylate (CID 162513112) is tert-butyl 3-carbamoyliminoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyliminoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyliminoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=NC(N)=O)C1.
What is the InChIKey of tert-butyl 3-carbamoyliminoazetidine-1-carboxylate?
The InChIKey is JOUCRYJQZUQHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)12-4-6(5-12)11-7(10)13/h4-5H2,1-3H3,(H2,10,13).
What are the key properties of tert-butyl 3-carbamoyliminoazetidine-1-carboxylate?
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyliminoazetidine-1-carboxylate is sourced from PubChem (CID 162513112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).