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Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate

C28H36N2O5 — CID 154061296

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbutyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCC2)CC1
InChIInChI=1S/C28H36N2O5/c1-2-3-20-34-27(32)30-18-16-29(17-19-30)26(31)25(28(33)14-7-15-28)23-10-12-24(13-11-23)35-21-22-8-5-4-6-9-22/h4-6,8-13,25,33H,2-3,7,14-21H2,1H3
InChIKeyUMJHFLXQBMUHFE-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.35
Rot. Bonds9

About Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate

Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 154061296) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameButyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
PubChem CID154061296
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namebutyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCC2)CC1
InChIInChI=1S/C28H36N2O5/c1-2-3-20-34-27(32)30-18-16-29(17-19-30)26(31)25(28(33)14-7-15-28)23-10-12-24(13-11-23)35-21-22-8-5-4-6-9-22/h4-6,8-13,25,33H,2-3,7,14-21H2,1H3
InChIKeyUMJHFLXQBMUHFE-UHFFFAOYSA-N
XLogP4.35
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate (CID 154061296) is butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCC2)CC1.
What is the InChIKey of Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is UMJHFLXQBMUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-2-3-20-34-27(32)30-18-16-29(17-19-30)26(31)25(28(33)14-7-15-28)23-10-12-24(13-11-23)35-21-22-8-5-4-6-9-22/h4-6,8-13,25,33H,2-3,7,14-21H2,1H3.
What are the key properties of Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate?
Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 154061296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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