(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid

C23H28N2O3 — CID 22880169

About (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid

(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 22880169) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 22880169
• Molecular Formula: C23H28N2O3
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.21
• IUPAC Name: (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN(CCCN2Cc3ccccc3Oc3ccccc3C2)C1
• InChI: InChI=1S/C23H28N2O3/c26-23(27)20-9-5-12-24(17-20)13-6-14-25-15-18-7-1-3-10-21(18)28-22-11-4-2-8-19(22)16-25/h1-4,7-8,10-11,20H,5-6,9,12-17H2,(H,26,27)/t20-/m1/s1
• InChIKey: PPYUGCYLLPPZHQ-HXUWFJFHSA-N
• XLogP: 3.98
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid (CID 22880169) is (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCCN2Cc3ccccc3Oc3ccccc3C2)C1.

What is the InChIKey of (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is PPYUGCYLLPPZHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(27)20-9-5-12-24(17-20)13-6-14-25-15-18-7-1-3-10-21(18)28-22-11-4-2-8-19(22)16-25/h1-4,7-8,10-11,20H,5-6,9,12-17H2,(H,26,27)/t20-/m1/s1.

What are the key properties of (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid?

(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22880169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).