3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid

C7H12BrNO2 — CID 139490802

IUPAC3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1C(CBr)CCN1C(=O)O
InChIInChI=1S/C7H12BrNO2/c1-5-6(4-8)2-3-9(5)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyMDLSOZFZXCWUJN-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.77
Rot. Bonds1

About 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid

3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 139490802) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID139490802
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1C(CBr)CCN1C(=O)O
InChIInChI=1S/C7H12BrNO2/c1-5-6(4-8)2-3-9(5)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyMDLSOZFZXCWUJN-UHFFFAOYSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)-2-methylpyrrolidin-1-yl]-(3-methylcyclobutyl)methanone
CID 164660245
2-(bromomethyl)azetidine-1-carboxylic acid
CID 154005455
(2S,4R)-4-(bromomethyl)-2-methylpiperidine-1-carboxylic acid
CID 174173440
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
(2S)-3-hydroxy-2-methylpiperidine-1,4-dicarboxylic acid
CID 69349311
3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
CID 131140524
3-(aminomethyl)-N,2-dimethylpyrrolidine-1-carboxamide
CID 131204335
1-[3-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 130834230
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102787949
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
(2S)-3-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 67727161
2-[(2R,3R)-1-cyclopropyl-2-methylpyrrolidin-3-yl]acetic acid
CID 82407111

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid (CID 139490802) is 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid is CC1C(CBr)CCN1C(=O)O.
What is the InChIKey of 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is MDLSOZFZXCWUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-5-6(4-8)2-3-9(5)7(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid?
3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 222.08 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).