tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate

C16H21IN2O4 — CID 31121968

IUPACtert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(I)ccc2O)CC1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)14(21)12-10-11(17)4-5-13(12)20/h4-5,10,20H,6-9H2,1-3H3
InChIKeyARGZBEVQUNZXFJ-UHFFFAOYSA-N
MW432.26 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate

tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate (PubChem CID 31121968) has the molecular formula C16H21IN2O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
PubChem CID31121968
Molecular FormulaC16H21IN2O4
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC Nametert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(I)ccc2O)CC1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)14(21)12-10-11(17)4-5-13(12)20/h4-5,10,20H,6-9H2,1-3H3
InChIKeyARGZBEVQUNZXFJ-UHFFFAOYSA-N
XLogP2.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 103606815
tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 86633425
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
(2-hydroxy-5-iodophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113254113
tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 89169377
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate (CID 31121968) is tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(I)ccc2O)CC1.
What is the InChIKey of tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate?
The InChIKey is ARGZBEVQUNZXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)14(21)12-10-11(17)4-5-13(12)20/h4-5,10,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate has a molecular weight of 432.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 31121968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).