2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid

C19H20N2O3 — CID 124967509

IUPAC2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
SMILESCC(=O)N1CCC[C@H](c2cccc(-c3ccccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-11-5-6-14(12-21)17-9-4-10-18(20-17)15-7-2-3-8-16(15)19(23)24/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyITOQPCMSMMTCMU-AWEZNQCLSA-N
MW324.38 g/mol
LogP3.17
Rot. Bonds3

About 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid

2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid (PubChem CID 124967509) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
PubChem CID124967509
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
SMILESCC(=O)N1CCC[C@H](c2cccc(-c3ccccc3C(=O)O)n2)C1
InChIInChI=1S/C19H20N2O3/c1-13(22)21-11-5-6-14(12-21)17-9-4-10-18(20-17)15-7-2-3-8-16(15)19(23)24/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyITOQPCMSMMTCMU-AWEZNQCLSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid (CID 124967509) is 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid is CC(=O)N1CCC[C@H](c2cccc(-c3ccccc3C(=O)O)n2)C1.
What is the InChIKey of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ITOQPCMSMMTCMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13(22)21-11-5-6-14(12-21)17-9-4-10-18(20-17)15-7-2-3-8-16(15)19(23)24/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid?
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 124967509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).