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Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate

C23H36F2N4O3 — CID 172541462

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

IUPACtert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3
InChIKeyMBNIYBSNNCJACB-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.95
Rot. Bonds5

About Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 172541462) has the molecular formula C23H36F2N4O3 and a molecular weight of 454.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID172541462
Molecular FormulaC23H36F2N4O3
Molecular Weight454.56 g/mol
Exact Mass454.28
IUPAC Nametert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3
InChIKeyMBNIYBSNNCJACB-UHFFFAOYSA-N
XLogP3.95
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 172541462) is tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate is CCc1cc(N)c(OC(F)F)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MBNIYBSNNCJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N4O3/c1-5-16-14-18(26)20(31-21(24)25)15-19(16)28-8-6-17(7-9-28)27-10-12-29(13-11-27)22(30)32-23(2,3)4/h14-15,17,21H,5-13,26H2,1-4H3.
What are the key properties of Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate?
Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172541462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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