(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine

C9H18BrN — CID 25197990

IUPAC(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine
SMILESC[C@H]1[C@H](Br)CCN1C(C)(C)C
InChIInChI=1S/C9H18BrN/c1-7-8(10)5-6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeySRRRWEHBFRNDJQ-JGVFFNPUSA-N
MW220.15 g/mol
LogP2.64
Rot. Bonds

About (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine

(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine (PubChem CID 25197990) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine
PubChem CID25197990
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine
SMILESC[C@H]1[C@H](Br)CCN1C(C)(C)C
InChIInChI=1S/C9H18BrN/c1-7-8(10)5-6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeySRRRWEHBFRNDJQ-JGVFFNPUSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine?
The IUPAC name of (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine (CID 25197990) is (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine.
What is the SMILES notation for (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine?
The canonical SMILES for (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine is C[C@H]1[C@H](Br)CCN1C(C)(C)C.
What is the InChIKey of (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine?
The InChIKey is SRRRWEHBFRNDJQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18BrN/c1-7-8(10)5-6-11(7)9(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine?
(2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine has a molecular weight of 220.15 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-1-tert-butyl-2-methylpyrrolidine is sourced from PubChem (CID 25197990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).