[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H17Cl2NO5 — CID 9406836

About [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406836) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 9406836
• Molecular Formula: C19H17Cl2NO5
• Molecular Weight: 410.25 g/mol
• Exact Mass: 409.05
• IUPAC Name: [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: C[C@H](NC(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H17Cl2NO5/c1-11(12-6-7-13(20)14(21)8-12)22-18(23)10-26-19(24)17-9-25-15-4-2-3-5-16(15)27-17/h2-8,11,17H,9-10H2,1H3,(H,22,23)/t11-,17+/m0/s1
• InChIKey: AOJBLXJRBPPPCL-APPDUMDISA-N
• XLogP: 3.55
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.25
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406836) is [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H](NC(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is AOJBLXJRBPPPCL-APPDUMDISA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-11(12-6-7-13(20)14(21)8-12)22-18(23)10-26-19(24)17-9-25-15-4-2-3-5-16(15)27-17/h2-8,11,17H,9-10H2,1H3,(H,22,23)/t11-,17+/m0/s1.

What are the key properties of [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).