(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride

C6H12ClNO2 — CID 50998246

IUPAC(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H]1CN[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-4-2-5(6(8)9)7-3-4;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m0./s1
InChIKeyVLDINRBTKBFNDD-FHAQVOQBSA-N
MW165.62 g/mol
LogP0.49
Rot. Bonds1

About (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 50998246) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID50998246
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H]1CN[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-4-2-5(6(8)9)7-3-4;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m0./s1
InChIKeyVLDINRBTKBFNDD-FHAQVOQBSA-N
XLogP0.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride (CID 50998246) is (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride is C[C@@H]1CN[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VLDINRBTKBFNDD-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-4-2-5(6(8)9)7-3-4;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m0./s1.
What are the key properties of (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 50998246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).