methyl (2S)-pyrrolidin-1-ium-2-carboxylate

C6H12NO2+ — CID 6950543

IUPACmethyl (2S)-pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1
InChIKeyBLWYXBNNBYXPPL-YFKPBYRVSA-O
MW130.17 g/mol
LogP-1.11
Rot. Bonds1

About methyl (2S)-pyrrolidin-1-ium-2-carboxylate

methyl (2S)-pyrrolidin-1-ium-2-carboxylate (PubChem CID 6950543) has the molecular formula C6H12NO2+ and a molecular weight of 130.17 g/mol. Its IUPAC name is methyl (2S)-pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-pyrrolidin-1-ium-2-carboxylate
PubChem CID6950543
Molecular FormulaC6H12NO2+
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Namemethyl (2S)-pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1
InChIKeyBLWYXBNNBYXPPL-YFKPBYRVSA-O
XLogP-1.11
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S)-pyrrolidin-1-ium-2-carboxylate (CID 6950543) is methyl (2S)-pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-pyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1CCC[NH2+]1.
What is the InChIKey of methyl (2S)-pyrrolidin-1-ium-2-carboxylate?
The InChIKey is BLWYXBNNBYXPPL-YFKPBYRVSA-O. The full InChI is InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1.
What are the key properties of methyl (2S)-pyrrolidin-1-ium-2-carboxylate?
methyl (2S)-pyrrolidin-1-ium-2-carboxylate has a molecular weight of 130.17 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 6950543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).