(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride

C6H12ClNO2 — CID 122163647

IUPAC(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESC[C@@H]1CNC[C@H]1C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-4-2-7-3-5(4)6(8)9;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m1./s1
InChIKeyGWZSHTKJOFTCDR-TYSVMGFPSA-N
MW165.62 g/mol
LogP0.35
Rot. Bonds1

About (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 122163647) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID122163647
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESC[C@@H]1CNC[C@H]1C(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-4-2-7-3-5(4)6(8)9;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m1./s1
InChIKeyGWZSHTKJOFTCDR-TYSVMGFPSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-methylpiperidine-4-carboxylic acid;hydrochloride
CID 126970561
methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
CID 131632354
(3S)-4-methylpiperidine-3-carboxylic acid
CID 67216948
4-acetylpyrrolidine-3-carboxylic acid
CID 5141364
(3R,4R)-N,N,4-trimethylpyrrolidine-3-carboxamide
CID 66936245
(3S,4R)-N,4-dimethylpyrrolidine-3-carboxamide
CID 166890060
(3S,4R)-4-aminopyrrolidine-3-carboxylic acid;dihydrochloride
CID 11424235
4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 53398420
4-[(4-methylpyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63715319
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
4-methyl-N-methylsulfonylpyrrolidine-3-carboxamide
CID 103287565
(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride (CID 122163647) is (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride is C[C@@H]1CNC[C@H]1C(=O)O.Cl.
What is the InChIKey of (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is GWZSHTKJOFTCDR-TYSVMGFPSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-4-2-7-3-5(4)6(8)9;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5-;/m1./s1.
What are the key properties of (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 122163647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).