tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate

C32H51N3O3 — CID 59769422

IUPACtert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate
SMILESCOC1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CCC4(CCCCC4)CC3)c2)CC1
InChIInChI=1S/C32H51N3O3/c1-31(2,3)38-30(36)35-22-20-34(21-23-35)29-9-8-26(33-18-12-27(37-4)13-19-33)24-28(29)25-10-16-32(17-11-25)14-6-5-7-15-32/h8-9,24-25,27H,5-7,10-23H2,1-4H3
InChIKeyRAQDAQOWDBYZJN-UHFFFAOYSA-N
MW525.78 g/mol
LogP6.97
Rot. Bonds4

About tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate (PubChem CID 59769422) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate
PubChem CID59769422
Molecular FormulaC32H51N3O3
Molecular Weight525.78 g/mol
Exact Mass525.39
IUPAC Nametert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate
SMILESCOC1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CCC4(CCCCC4)CC3)c2)CC1
InChIInChI=1S/C32H51N3O3/c1-31(2,3)38-30(36)35-22-20-34(21-23-35)29-9-8-26(33-18-12-27(37-4)13-19-33)24-28(29)25-10-16-32(17-11-25)14-6-5-7-15-32/h8-9,24-25,27H,5-7,10-23H2,1-4H3
InChIKeyRAQDAQOWDBYZJN-UHFFFAOYSA-N
XLogP6.97
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate (CID 59769422) is tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate is COC1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CCC4(CCCCC4)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate?
The InChIKey is RAQDAQOWDBYZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O3/c1-31(2,3)38-30(36)35-22-20-34(21-23-35)29-9-8-26(33-18-12-27(37-4)13-19-33)24-28(29)25-10-16-32(17-11-25)14-6-5-7-15-32/h8-9,24-25,27H,5-7,10-23H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate has a molecular weight of 525.78 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methoxypiperidin-1-yl)-2-spiro[5.5]undecan-3-ylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59769422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).