3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine

C12H22BrNO — CID 130977992

IUPAC3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine
SMILESCC1CCC(CN2CCC(Br)C2(C)C)O1
InChIInChI=1S/C12H22BrNO/c1-9-4-5-10(15-9)8-14-7-6-11(13)12(14,2)3/h9-11H,4-8H2,1-3H3
InChIKeyVOVSNDAAWIVIQT-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.80
Rot. Bonds2

About 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine

3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine (PubChem CID 130977992) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine
PubChem CID130977992
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine
SMILESCC1CCC(CN2CCC(Br)C2(C)C)O1
InChIInChI=1S/C12H22BrNO/c1-9-4-5-10(15-9)8-14-7-6-11(13)12(14,2)3/h9-11H,4-8H2,1-3H3
InChIKeyVOVSNDAAWIVIQT-UHFFFAOYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.80
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 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine?
The IUPAC name of 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine (CID 130977992) is 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine.
What is the SMILES notation for 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine?
The canonical SMILES for 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine is CC1CCC(CN2CCC(Br)C2(C)C)O1.
What is the InChIKey of 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine?
The InChIKey is VOVSNDAAWIVIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9-4-5-10(15-9)8-14-7-6-11(13)12(14,2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine?
3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine has a molecular weight of 276.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 130977992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).