benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C28H37N3O5 — CID 170625492

About benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 170625492) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 170625492
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: C[C@H]1CN(C(=O)OCc2ccccc2)c2cccc(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2O1
• InChI: InChI=1S/C28H37N3O5/c1-20-18-31(27(33)34-19-21-10-7-6-8-11-21)24-13-9-12-23(25(24)35-20)30-16-14-22(15-17-30)29(5)26(32)36-28(2,3)4/h6-13,20,22H,14-19H2,1-5H3/t20-/m0/s1
• InChIKey: DOKRGEWTRQFRGN-FQEVSTJZSA-N
• XLogP: 5.45
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 170625492) is benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)c2cccc(N3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2O1.

What is the InChIKey of benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is DOKRGEWTRQFRGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-20-18-31(27(33)34-19-21-10-7-6-8-11-21)24-13-9-12-23(25(24)35-20)30-16-14-22(15-17-30)29(5)26(32)36-28(2,3)4/h6-13,20,22H,14-19H2,1-5H3/t20-/m0/s1.

What are the key properties of benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 170625492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).