(2S)-1-methylpyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 158548617

IUPAC(2S)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)O.CN1CCC[C@H]1C(=O)O
InChIInChI=1S/2C6H11NO2/c2*1-7-4-2-3-5(7)6(8)9/h2*5H,2-4H2,1H3,(H,8,9)/t2*5-/m00/s1
InChIKeyHPLARYNPTLOYBU-ZLELNMGESA-N
MW258.32 g/mol
LogP0.33
Rot. Bonds2

About (2S)-1-methylpyrrolidine-2-carboxylic acid

(2S)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 158548617) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID158548617
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CCC[C@H]1C(=O)O.CN1CCC[C@H]1C(=O)O
InChIInChI=1S/2C6H11NO2/c2*1-7-4-2-3-5(7)6(8)9/h2*5H,2-4H2,1H3,(H,8,9)/t2*5-/m00/s1
InChIKeyHPLARYNPTLOYBU-ZLELNMGESA-N
XLogP0.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
hydron;1-methylpiperidine-2-carboxylic acid;chloride
CID 44558462
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
1-(1-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 110837392
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335
1-(1-methylpyrrolidine-2-carbonyl)piperidine-3-carboxylic acid
CID 110837391
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-methylpyrrolidine-2-carboxylic acid (CID 158548617) is (2S)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-methylpyrrolidine-2-carboxylic acid is CN1CCC[C@H]1C(=O)O.CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HPLARYNPTLOYBU-ZLELNMGESA-N. The full InChI is InChI=1S/2C6H11NO2/c2*1-7-4-2-3-5(7)6(8)9/h2*5H,2-4H2,1H3,(H,8,9)/t2*5-/m00/s1.
What are the key properties of (2S)-1-methylpyrrolidine-2-carboxylic acid?
(2S)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158548617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).