5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one

C21H30N2O4 — CID 138621472

About 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one

5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one (PubChem CID 138621472) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one
• PubChem CID: 138621472
• Molecular Formula: C21H30N2O4
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.22
• IUPAC Name: 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)C1CN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)O1
• InChI: InChI=1S/C21H30N2O4/c1-21(2,3)19-13-23(20(24)27-19)15-7-6-10-22(11-15)12-16-14-25-17-8-4-5-9-18(17)26-16/h4-5,8-9,15-16,19H,6-7,10-14H2,1-3H3/t15-,16-,19?/m0/s1
• InChIKey: NNVHAJMAFKRJRD-NRAVZPKASA-N
• XLogP: 3.16
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one (CID 138621472) is 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one is CC(C)(C)C1CN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)O1.

What is the InChIKey of 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one?

The InChIKey is NNVHAJMAFKRJRD-NRAVZPKASA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)19-13-23(20(24)27-19)15-7-6-10-22(11-15)12-16-14-25-17-8-4-5-9-18(17)26-16/h4-5,8-9,15-16,19H,6-7,10-14H2,1-3H3/t15-,16-,19?/m0/s1.

What are the key properties of 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one?

5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 374.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138621472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).