tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate

C25H29BrN2O5 — CID 66990071

IUPACtert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate
SMILESCC(=O)Oc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Br)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrN2O5/c1-16(29)32-22-11-9-18(28-12-6-5-7-13-28)15-20(22)23(30)27-21-14-17(26)8-10-19(21)24(31)33-25(2,3)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30)
InChIKeyJYPICZDLBGTPQH-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate

tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate (PubChem CID 66990071) has the molecular formula C25H29BrN2O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate
PubChem CID66990071
Molecular FormulaC25H29BrN2O5
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC Nametert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate
SMILESCC(=O)Oc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Br)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrN2O5/c1-16(29)32-22-11-9-18(28-12-6-5-7-13-28)15-20(22)23(30)27-21-14-17(26)8-10-19(21)24(31)33-25(2,3)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30)
InChIKeyJYPICZDLBGTPQH-UHFFFAOYSA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate?
The IUPAC name of tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate (CID 66990071) is tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate.
What is the SMILES notation for tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate?
The canonical SMILES for tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate is CC(=O)Oc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(Br)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate?
The InChIKey is JYPICZDLBGTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5/c1-16(29)32-22-11-9-18(28-12-6-5-7-13-28)15-20(22)23(30)27-21-14-17(26)8-10-19(21)24(31)33-25(2,3)4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate?
tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate has a molecular weight of 517.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-bromobenzoate is sourced from PubChem (CID 66990071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).