[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C23H27NO5 — CID 7841864

About [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841864) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 7841864
• Molecular Formula: C23H27NO5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.19
• IUPAC Name: [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C23H27NO5/c1-15(2)12-17-4-6-18(7-5-17)16(3)24-22(25)14-29-23(26)19-8-9-20-21(13-19)28-11-10-27-20/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,24,25)/t16-/m1/s1
• InChIKey: XALQOIGPTHEVFA-MRXNPFEDSA-N
• XLogP: 3.69
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841864) is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is XALQOIGPTHEVFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15(2)12-17-4-6-18(7-5-17)16(3)24-22(25)14-29-23(26)19-8-9-20-21(13-19)28-11-10-27-20/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,24,25)/t16-/m1/s1.

What are the key properties of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).