tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate

C26H37N5O6 — CID 171654729

About tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate

tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate (PubChem CID 171654729) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate
• PubChem CID: 171654729
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)OC3CCCN(C(=O)OC(C)(C)C)C3)cn2)cc1
• InChI: InChI=1S/C26H37N5O6/c1-19-8-10-21(11-9-19)35-14-13-29(5)23(32)18-31-16-20(15-27-31)28-24(33)36-22-7-6-12-30(17-22)25(34)37-26(2,3)4/h8-11,15-16,22H,6-7,12-14,17-18H2,1-5H3,(H,28,33)
• InChIKey: AYOFDEUZMUWMSM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate (CID 171654729) is tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)OC3CCCN(C(=O)OC(C)(C)C)C3)cn2)cc1.

What is the InChIKey of tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate?

The InChIKey is AYOFDEUZMUWMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-19-8-10-21(11-9-19)35-14-13-29(5)23(32)18-31-16-20(15-27-31)28-24(33)36-22-7-6-12-30(17-22)25(34)37-26(2,3)4/h8-11,15-16,22H,6-7,12-14,17-18H2,1-5H3,(H,28,33).

What are the key properties of tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate?

tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 171654729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).