methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate

C8H15NO2 — CID 59130896

IUPACmethyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate
SMILES[CH2-][NH+]1CC[C@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-6-7(8(10)11-3)4-5-9(6)2/h6-7,9H,2,4-5H2,1,3H3/t6-,7-/m0/s1
InChIKeyAUHZDHVVYZUJIF-BQBZGAKWSA-N
MW157.21 g/mol
LogP-0.76
Rot. Bonds1

About methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate

methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate (PubChem CID 59130896) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate
PubChem CID59130896
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate
SMILES[CH2-][NH+]1CC[C@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-6-7(8(10)11-3)4-5-9(6)2/h6-7,9H,2,4-5H2,1,3H3/t6-,7-/m0/s1
InChIKeyAUHZDHVVYZUJIF-BQBZGAKWSA-N
XLogP-0.76
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

rac-methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512689
Methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 1512690
Methyl 4-methylpyrrolidin-3-carboxylate
CID 5081515
Methyl pyrrolidine-3-carboxylate hydrochloride
CID 19261352
methyl (3R)-pyrrolidine-3-carboxylate hydrochloride
CID 46907954
rac-methyl (3R,4R)-4-(propan-2-yl)pyrrolidine-3-carboxylate hydrochloride
CID 137943643
Methyl Pyrrolidine-3-carboxylate
CID 4114360
Methyl 2-methylpyrrolidine-3-carboxylate hydrochloride
CID 75525675
Methyl 2,2-dimethylpyrrolidine-3-carboxylate hydrochloride
CID 137943507
Methyl 3-(2-fluoroethyl)pyrrolidine-3-carboxylate hydrochloride
CID 154577274
(2R,3R)-2-methylpyrrolidine-3-carboxylic Acid
CID 10887930
(2R)-2-methylpyrrolidine-3-carboxylic acid
CID 22866097

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate?
The IUPAC name of methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate (CID 59130896) is methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate is [CH2-][NH+]1CC[C@H](C(=O)OC)[C@@H]1C.
What is the InChIKey of methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate?
The InChIKey is AUHZDHVVYZUJIF-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6-7(8(10)11-3)4-5-9(6)2/h6-7,9H,2,4-5H2,1,3H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate?
methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate has a molecular weight of 157.21 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 59130896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).