(2S)-1-methylpyrrolidin-1-ium-2-carboxylate

C6H11NO2 — CID 6951137

IUPAC(2S)-1-methylpyrrolidin-1-ium-2-carboxylate
SMILESC[NH+]1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyCWLQUGTUXBXTLF-YFKPBYRVSA-N
MW129.16 g/mol
LogP-2.59
Rot. Bonds1

About (2S)-1-methylpyrrolidin-1-ium-2-carboxylate

(2S)-1-methylpyrrolidin-1-ium-2-carboxylate (PubChem CID 6951137) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (2S)-1-methylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-methylpyrrolidin-1-ium-2-carboxylate
PubChem CID6951137
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(2S)-1-methylpyrrolidin-1-ium-2-carboxylate
SMILESC[NH+]1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyCWLQUGTUXBXTLF-YFKPBYRVSA-N
XLogP-2.59
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

L-Proline
CID 145742
proline dl-form
CID 614
D-Proline
CID 8988
(2S)-pyrrolidinium-2-carboxylate
CID 6971047
(-)-Stachydrine
CID 115244
N-Methyl-L-proline
CID 643474
(2R)-pyrrolidinium-2-carboxylate
CID 6971012
N,N-Dimethylproline
CID 448301
Methyl DL-prolinate
CID 94239
1-Methylpyrrolidine-2-carboxylic acid
CID 557
D-proline betaine
CID 7016562
L-Ala-L-Pro
CID 11892823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1-methylpyrrolidin-1-ium-2-carboxylate (CID 6951137) is (2S)-1-methylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1-methylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1-methylpyrrolidin-1-ium-2-carboxylate is C[NH+]1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-methylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is CWLQUGTUXBXTLF-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-1-methylpyrrolidin-1-ium-2-carboxylate?
(2S)-1-methylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 129.16 g/mol, XLogP of -2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 6951137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).