tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate

C11H20BrNO3 — CID 155973538

IUPACtert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(CBr)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20BrNO3/c1-10(2,3)16-9(14)13-6-5-11(7-12,8-13)15-4/h5-8H2,1-4H3
InChIKeyZZSJWENESOJHRL-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate (PubChem CID 155973538) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate
PubChem CID155973538
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nametert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(CBr)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20BrNO3/c1-10(2,3)16-9(14)13-6-5-11(7-12,8-13)15-4/h5-8H2,1-4H3
InChIKeyZZSJWENESOJHRL-UHFFFAOYSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate (CID 155973538) is tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate is COC1(CBr)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is ZZSJWENESOJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-10(2,3)16-9(14)13-6-5-11(7-12,8-13)15-4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 294.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155973538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).