4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid

C9H13NO2 — CID 174164483

IUPAC4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid
SMILESCN1CCC[C@H]1CC#CC(=O)O
InChIInChI=1S/C9H13NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h8H,3-5,7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKeyFOXTZOOFGZAYCD-MRVPVSSYSA-N
MW167.21 g/mol
LogP0.56
Rot. Bonds1

About 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid

4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid (PubChem CID 174164483) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid
PubChem CID174164483
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid
SMILESCN1CCC[C@H]1CC#CC(=O)O
InChIInChI=1S/C9H13NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h8H,3-5,7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKeyFOXTZOOFGZAYCD-MRVPVSSYSA-N
XLogP0.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid?
The IUPAC name of 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid (CID 174164483) is 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid?
The canonical SMILES for 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid is CN1CCC[C@H]1CC#CC(=O)O.
What is the InChIKey of 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid?
The InChIKey is FOXTZOOFGZAYCD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-7-3-5-8(10)4-2-6-9(11)12/h8H,3-5,7H2,1H3,(H,11,12)/t8-/m1/s1.
What are the key properties of 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid?
4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-methylpyrrolidin-2-yl]but-2-ynoic acid is sourced from PubChem (CID 174164483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).