tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate

C24H38IN3O2 — CID 157358178

IUPACtert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCC[C@@H]1CN(c2ccc(I)cc2)CCN1CC1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H38IN3O2/c1-5-21-17-28(22-8-6-20(25)7-9-22)15-14-27(21)16-19-10-12-26(13-11-19)18-23(29)30-24(2,3)4/h6-9,19,21H,5,10-18H2,1-4H3/t21-/m1/s1
InChIKeyBIIHGYJXLLMXNZ-OAQYLSRUSA-N
MW527.49 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 157358178) has the molecular formula C24H38IN3O2 and a molecular weight of 527.49 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
PubChem CID157358178
Molecular FormulaC24H38IN3O2
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC Nametert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCC[C@@H]1CN(c2ccc(I)cc2)CCN1CC1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H38IN3O2/c1-5-21-17-28(22-8-6-20(25)7-9-22)15-14-27(21)16-19-10-12-26(13-11-19)18-23(29)30-24(2,3)4/h6-9,19,21H,5,10-18H2,1-4H3/t21-/m1/s1
InChIKeyBIIHGYJXLLMXNZ-OAQYLSRUSA-N
XLogP4.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 157358178) is tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate is CC[C@@H]1CN(c2ccc(I)cc2)CCN1CC1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is BIIHGYJXLLMXNZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H38IN3O2/c1-5-21-17-28(22-8-6-20(25)7-9-22)15-14-27(21)16-19-10-12-26(13-11-19)18-23(29)30-24(2,3)4/h6-9,19,21H,5,10-18H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 527.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 157358178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).