tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C36H53N3O4 — CID 71058914

About tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71058914) has the molecular formula C36H53N3O4 and a molecular weight of 591.84 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 71058914
• Molecular Formula: C36H53N3O4
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.40
• IUPAC Name: tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CC(C)Oc1ccc(C(c2ccccc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](C(C)(C)C)C2)cc1
• InChI: InChI=1S/C36H53N3O4/c1-26(2)42-30-16-14-29(15-17-30)33(28-12-10-9-11-13-28)38-22-23-39(31(25-38)35(3,4)5)32(40)24-27-18-20-37(21-19-27)34(41)43-36(6,7)8/h9-17,26-27,31,33H,18-25H2,1-8H3/t31-,33?/m1/s1
• InChIKey: MMNBBNBJRKJTKS-GWLFDFPQSA-N
• XLogP: 7.16
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71058914) is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)Oc1ccc(C(c2ccccc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)[C@@H](C(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is MMNBBNBJRKJTKS-GWLFDFPQSA-N. The full InChI is InChI=1S/C36H53N3O4/c1-26(2)42-30-16-14-29(15-17-30)33(28-12-10-9-11-13-28)38-22-23-39(31(25-38)35(3,4)5)32(40)24-27-18-20-37(21-19-27)34(41)43-36(6,7)8/h9-17,26-27,31,33H,18-25H2,1-8H3/t31-,33?/m1/s1.

What are the key properties of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 591.84 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71058914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).