(3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

C23H21ClN2O6 — CID 138490508

About (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (PubChem CID 138490508) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
• PubChem CID: 138490508
• Molecular Formula: C23H21ClN2O6
• Molecular Weight: 456.88 g/mol
• Exact Mass: 456.11
• IUPAC Name: (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
• SMILES: CC(Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2n1)C(=O)N1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C23H21ClN2O6/c1-13(22(28)26-10-4-5-14(12-26)23(29)30)31-19-9-8-16-17(11-20(27)32-21(16)25-19)15-6-2-3-7-18(15)24/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,29,30)/t13?,14-/m0/s1
• InChIKey: RXXSQPCWDCMKLQ-KZUDCZAMSA-N
• XLogP: 3.60
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.88
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (CID 138490508) is (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is CC(Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2n1)C(=O)N1CCC[C@H](C(=O)O)C1.

What is the InChIKey of (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The InChIKey is RXXSQPCWDCMKLQ-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-13(22(28)26-10-4-5-14(12-26)23(29)30)31-19-9-8-16-17(11-20(27)32-21(16)25-19)15-6-2-3-7-18(15)24/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,29,30)/t13?,14-/m0/s1.

What are the key properties of (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

(3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid has a molecular weight of 456.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138490508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).