(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

C8H11NO3 — CID 146233206

IUPAC(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC(=O)N1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyGSQNGANPGGQVOV-ZETCQYMHSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds1

About (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 146233206) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID146233206
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC(=O)N1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyGSQNGANPGGQVOV-ZETCQYMHSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 146233206) is (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is CC(=O)N1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is GSQNGANPGGQVOV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h2-3,7H,4-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
(2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 146233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).