(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid

C30H33NO5 — CID 121460090

About (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 121460090) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 121460090
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC[C@H]2C(=O)O)ccc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C30H33NO5/c1-20-16-22(18-31-13-4-3-8-26(31)30(32)33)9-11-27(20)36-19-24-6-5-7-25(21(24)2)23-10-12-28-29(17-23)35-15-14-34-28/h5-7,9-12,16-17,26H,3-4,8,13-15,18-19H2,1-2H3,(H,32,33)/t26-/m0/s1
• InChIKey: URWZOVUORSFADT-SANMLTNESA-N
• XLogP: 5.76
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 121460090) is (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)ccc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

What is the InChIKey of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is URWZOVUORSFADT-SANMLTNESA-N. The full InChI is InChI=1S/C30H33NO5/c1-20-16-22(18-31-13-4-3-8-26(31)30(32)33)9-11-27(20)36-19-24-6-5-7-25(21(24)2)23-10-12-28-29(17-23)35-15-14-34-28/h5-7,9-12,16-17,26H,3-4,8,13-15,18-19H2,1-2H3,(H,32,33)/t26-/m0/s1.

What are the key properties of (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121460090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).