tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

C17H24IN3O3 — CID 165429765

IUPACtert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1I
InChIInChI=1S/C17H24IN3O3/c1-12-11-20(16(23)24-17(2,3)4)9-10-21(12)15(22)19-14-8-6-5-7-13(14)18/h5-8,12H,9-11H2,1-4H3,(H,19,22)/t12-/m1/s1
InChIKeyNKKIHSGBZXQCJF-GFCCVEGCSA-N
MW445.30 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 165429765) has the molecular formula C17H24IN3O3 and a molecular weight of 445.30 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID165429765
Molecular FormulaC17H24IN3O3
Molecular Weight445.30 g/mol
Exact Mass445.09
IUPAC Nametert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1I
InChIInChI=1S/C17H24IN3O3/c1-12-11-20(16(23)24-17(2,3)4)9-10-21(12)15(22)19-14-8-6-5-7-13(14)18/h5-8,12H,9-11H2,1-4H3,(H,19,22)/t12-/m1/s1
InChIKeyNKKIHSGBZXQCJF-GFCCVEGCSA-N
XLogP3.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
CID 75439066
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 71906472
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
CID 170456420
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate
CID 171320794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate (CID 165429765) is tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1I.
What is the InChIKey of tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NKKIHSGBZXQCJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24IN3O3/c1-12-11-20(16(23)24-17(2,3)4)9-10-21(12)15(22)19-14-8-6-5-7-13(14)18/h5-8,12H,9-11H2,1-4H3,(H,19,22)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 445.30 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165429765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).