Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate

C₂₂H₃₄N₄O₄ — CID 154618085

About Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate

Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate (PubChem CID 154618085) has the molecular formula C₂₂H₃₄N₄O₄ and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
• PubChem CID: 154618085
• Molecular Formula: C₂₂H₃₄N₄O₄
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.26
• IUPAC Name: tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C22H34N4O4/c1-6-19(27)24-18(20(28)26-13-11-25(5)12-14-26)15-16-7-9-17(10-8-16)23-21(29)30-22(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,23,29)(H,24,27)/t18-/m1/s1
• InChIKey: OROJXZOARGIZSY-GOSISDBHSA-N
• XLogP: 2.24
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?

The IUPAC name of Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate (CID 154618085) is tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate is CCC(=O)N[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1CCN(C)CC1.

What is the InChIKey of Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?

The InChIKey is OROJXZOARGIZSY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-19(27)24-18(20(28)26-13-11-25(5)12-14-26)15-16-7-9-17(10-8-16)23-21(29)30-22(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,23,29)(H,24,27)/t18-/m1/s1.

What are the key properties of Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?

Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate is sourced from PubChem (CID 154618085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154618085 — identifiers, structure, computed properties (public domain)

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