benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate

C28H35N3O6S — CID 171775356

About benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate

benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate (PubChem CID 171775356) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate
• PubChem CID: 171775356
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)C1
• InChI: InChI=1S/C28H35N3O6S/c1-28(2,3)37-26(33)29-21-17-25(32)31(18-21)22-9-11-23(12-10-22)38(35)24-13-15-30(16-14-24)27(34)36-19-20-7-5-4-6-8-20/h4-12,21,24H,13-19H2,1-3H3,(H,29,33)/t21-,38?/m1/s1
• InChIKey: LPMUEIKHYXPUOK-RMYBVSNUSA-N
• XLogP: 4.23
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate (CID 171775356) is benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)C1.

What is the InChIKey of benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate?

The InChIKey is LPMUEIKHYXPUOK-RMYBVSNUSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-28(2,3)37-26(33)29-21-17-25(32)31(18-21)22-9-11-23(12-10-22)38(35)24-13-15-30(16-14-24)27(34)36-19-20-7-5-4-6-8-20/h4-12,21,24H,13-19H2,1-3H3,(H,29,33)/t21-,38?/m1/s1.

What are the key properties of benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate?

benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 171775356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).