tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate

C13H22BrNO3 — CID 155675607

IUPACtert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCC2(CBr)CC2)C1
InChIInChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-6-10(7-15)17-9-13(8-14)4-5-13/h10H,4-9H2,1-3H3
InChIKeyBWFMCQPQABTFBV-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate

tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate (PubChem CID 155675607) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
PubChem CID155675607
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Nametert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCC2(CBr)CC2)C1
InChIInChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-6-10(7-15)17-9-13(8-14)4-5-13/h10H,4-9H2,1-3H3
InChIKeyBWFMCQPQABTFBV-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate (CID 155675607) is tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCC2(CBr)CC2)C1.
What is the InChIKey of tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?
The InChIKey is BWFMCQPQABTFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-6-10(7-15)17-9-13(8-14)4-5-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate?
tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate has a molecular weight of 320.23 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 155675607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).