(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid

C5H8NO2+ — CID 162401953

IUPAC(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC=[NH+]1
InChIInChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p+1/t4-/m0/s1
InChIKeyDWAKNKKXGALPNW-BYPYZUCNSA-O
MW114.12 g/mol
LogP-1.62
Rot. Bonds1

About (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid

(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid (PubChem CID 162401953) has the molecular formula C5H8NO2+ and a molecular weight of 114.12 g/mol. Its IUPAC name is (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid
PubChem CID162401953
Molecular FormulaC5H8NO2+
Molecular Weight114.12 g/mol
Exact Mass114.05
IUPAC Name(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC=[NH+]1
InChIInChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p+1/t4-/m0/s1
InChIKeyDWAKNKKXGALPNW-BYPYZUCNSA-O
XLogP-1.62
TPSA51.27 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid (CID 162401953) is (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid is O=C(O)[C@@H]1CCC=[NH+]1.
What is the InChIKey of (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid?
The InChIKey is DWAKNKKXGALPNW-BYPYZUCNSA-O. The full InChI is InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p+1/t4-/m0/s1.
What are the key properties of (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid?
(2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid has a molecular weight of 114.12 g/mol, XLogP of -1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid is sourced from PubChem (CID 162401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).