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

C28H34N2O5 — CID 170625577

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

benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 170625577) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 170625577
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1CC=C(c2cccc3c2OCCN3C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C28H34N2O5/c1-28(2,3)35-26(31)29(4)22-15-13-21(14-16-22)23-11-8-12-24-25(23)33-18-17-30(24)27(32)34-19-20-9-6-5-7-10-20/h5-13,22H,14-19H2,1-4H3/t22-/m1/s1
• InChIKey: DQHXZUSUEUXILV-JOCHJYFZSA-N
• XLogP: 6.03
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 170625577) is benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

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

The canonical SMILES for benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1CC=C(c2cccc3c2OCCN3C(=O)OCc2ccccc2)CC1.

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

The InChIKey is DQHXZUSUEUXILV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,3)35-26(31)29(4)22-15-13-21(14-16-22)23-11-8-12-24-25(23)33-18-17-30(24)27(32)34-19-20-9-6-5-7-10-20/h5-13,22H,14-19H2,1-4H3/t22-/m1/s1.

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

benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 170625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).