(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one

C33H38N2O5 — CID 90273112

About (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 90273112) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 90273112
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@H](Cc2ccc(OCc3ccccc3)cc2)N1CCC1CCN(C[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C33H38N2O5/c36-33-35(28(23-39-33)20-26-10-12-29(13-11-26)37-22-27-6-2-1-3-7-27)19-16-25-14-17-34(18-15-25)21-30-24-38-31-8-4-5-9-32(31)40-30/h1-13,25,28,30H,14-24H2/t28-,30-/m0/s1
• InChIKey: ORIZKSVCCVTDKN-JDXGNMNLSA-N
• XLogP: 5.57
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 90273112) is (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccc(OCc3ccccc3)cc2)N1CCC1CCN(C[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?

The InChIKey is ORIZKSVCCVTDKN-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H38N2O5/c36-33-35(28(23-39-33)20-26-10-12-29(13-11-26)37-22-27-6-2-1-3-7-27)19-16-25-14-17-34(18-15-25)21-30-24-38-31-8-4-5-9-32(31)40-30/h1-13,25,28,30H,14-24H2/t28-,30-/m0/s1.

What are the key properties of (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?

(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 542.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90273112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).