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

C11H20N2O2 — CID 126844512

IUPACtert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CCCN)C1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h5H,4,6-8,12H2,1-3H3
InChIKeyJWEMSQFQVNCEBZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.51
Rot. Bonds2

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

tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate (PubChem CID 126844512) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
PubChem CID126844512
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CCCN)C1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h5H,4,6-8,12H2,1-3H3
InChIKeyJWEMSQFQVNCEBZ-UHFFFAOYSA-N
XLogP1.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-ylidene]butanoic acid
CID 168737478
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 4-(3-methoxypropylidene)piperidine-1-carboxylate
CID 143297474
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate
CID 177067993
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate (CID 126844512) is tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=CCCN)C1.
What is the InChIKey of tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate?
The InChIKey is JWEMSQFQVNCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-9(8-13)5-4-6-12/h5H,4,6-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate?
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate is sourced from PubChem (CID 126844512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).