(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C15H22N2O4 — CID 162010122

IUPAC(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC#C[C@H]1CC[C@@H](C(=O)O)N1C.CN1[C@H](C(=O)O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C8H11NO2.C7H11NO2/c1-3-6-4-5-7(8(10)11)9(6)2;1-8-5-2-4(5)3-6(8)7(9)10/h1,6-7H,4-5H2,2H3,(H,10,11);4-6H,2-3H2,1H3,(H,9,10)/t6-,7-;4-,5-,6-/m00/s1
InChIKeyYTIYOYYWCCFHEF-RPVHGFRFSA-N
MW294.35 g/mol
LogP0.33
Rot. Bonds2

About (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 162010122) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID162010122
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC#C[C@H]1CC[C@@H](C(=O)O)N1C.CN1[C@H](C(=O)O)C[C@@H]2C[C@@H]21
InChIInChI=1S/C8H11NO2.C7H11NO2/c1-3-6-4-5-7(8(10)11)9(6)2;1-8-5-2-4(5)3-6(8)7(9)10/h1,6-7H,4-5H2,2H3,(H,10,11);4-6H,2-3H2,1H3,(H,9,10)/t6-,7-;4-,5-,6-/m00/s1
InChIKeyYTIYOYYWCCFHEF-RPVHGFRFSA-N
XLogP0.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 162010122) is (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C#C[C@H]1CC[C@@H](C(=O)O)N1C.CN1[C@H](C(=O)O)C[C@@H]2C[C@@H]21.
What is the InChIKey of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is YTIYOYYWCCFHEF-RPVHGFRFSA-N. The full InChI is InChI=1S/C8H11NO2.C7H11NO2/c1-3-6-4-5-7(8(10)11)9(6)2;1-8-5-2-4(5)3-6(8)7(9)10/h1,6-7H,4-5H2,2H3,(H,10,11);4-6H,2-3H2,1H3,(H,9,10)/t6-,7-;4-,5-,6-/m00/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 294.35 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,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 162010122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).