tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate

C10H17Br2NO2 — CID 121207694

IUPACtert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CBr)(CBr)C1
InChIInChI=1S/C10H17Br2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3
InChIKeyPTPMUVBEPVNPSQ-UHFFFAOYSA-N
MW343.06 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate

tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate (PubChem CID 121207694) has the molecular formula C10H17Br2NO2 and a molecular weight of 343.06 g/mol. Its IUPAC name is tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate
PubChem CID121207694
Molecular FormulaC10H17Br2NO2
Molecular Weight343.06 g/mol
Exact Mass340.96
IUPAC Nametert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CBr)(CBr)C1
InChIInChI=1S/C10H17Br2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3
InChIKeyPTPMUVBEPVNPSQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.06
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate (CID 121207694) is tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CBr)(CBr)C1.
What is the InChIKey of tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate?
The InChIKey is PTPMUVBEPVNPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate?
tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate has a molecular weight of 343.06 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 121207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).