3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine

C9H18BrNO — CID 80676052

IUPAC3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
SMILESCC(C)OCCN1CCC(Br)C1
InChIInChI=1S/C9H18BrNO/c1-8(2)12-6-5-11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeySUWCKEVLPQFCEE-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.88
Rot. Bonds4

About 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine

3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine (PubChem CID 80676052) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
PubChem CID80676052
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
SMILESCC(C)OCCN1CCC(Br)C1
InChIInChI=1S/C9H18BrNO/c1-8(2)12-6-5-11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeySUWCKEVLPQFCEE-UHFFFAOYSA-N
XLogP1.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.88
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-1-(2-propan-2-yloxyethyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine (CID 80676052) is 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine is CC(C)OCCN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine?
The InChIKey is SUWCKEVLPQFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-8(2)12-6-5-11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine?
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine has a molecular weight of 236.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine is sourced from PubChem (CID 80676052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).