2-tert-butyl-2-iodopiperazine-1-carboxylic acid

C9H17IN2O2 — CID 67738141

IUPAC2-tert-butyl-2-iodopiperazine-1-carboxylic acid
SMILESCC(C)(C)C1(I)CNCCN1C(=O)O
InChIInChI=1S/C9H17IN2O2/c1-8(2,3)9(10)6-11-4-5-12(9)7(13)14/h11H,4-6H2,1-3H3,(H,13,14)
InChIKeyAMEHIQAIUNCZKD-UHFFFAOYSA-N
MW312.15 g/mol
LogP1.75
Rot. Bonds

About 2-tert-butyl-2-iodopiperazine-1-carboxylic acid

2-tert-butyl-2-iodopiperazine-1-carboxylic acid (PubChem CID 67738141) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-tert-butyl-2-iodopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-iodopiperazine-1-carboxylic acid
PubChem CID67738141
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name2-tert-butyl-2-iodopiperazine-1-carboxylic acid
SMILESCC(C)(C)C1(I)CNCCN1C(=O)O
InChIInChI=1S/C9H17IN2O2/c1-8(2,3)9(10)6-11-4-5-12(9)7(13)14/h11H,4-6H2,1-3H3,(H,13,14)
InChIKeyAMEHIQAIUNCZKD-UHFFFAOYSA-N
XLogP1.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 23568516
2-tert-butyl-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 77277312
methyl 2-tert-butyl-2-methylpiperazine-1-carboxylate
CID 175400977
1-(2,2-dimethylpiperazin-1-yl)-2-fluoro-2-methylpropan-1-one
CID 130562045
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813
bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid
CID 134129817
(2R)-2-ethyl-2-(fluoromethoxy)piperazine-1-carboxylic acid
CID 174409479
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
(2,2-dimethylpiperazin-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 79163291
1,5-ditert-butyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid
CID 67311652
azepan-1-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 79152217
ditert-butyl (2S)-2-methylpiperazine-1,2-dicarboxylate
CID 86337386

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-iodopiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-iodopiperazine-1-carboxylic acid (CID 67738141) is 2-tert-butyl-2-iodopiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-iodopiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-iodopiperazine-1-carboxylic acid is CC(C)(C)C1(I)CNCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-iodopiperazine-1-carboxylic acid?
The InChIKey is AMEHIQAIUNCZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-8(2,3)9(10)6-11-4-5-12(9)7(13)14/h11H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-2-iodopiperazine-1-carboxylic acid?
2-tert-butyl-2-iodopiperazine-1-carboxylic acid has a molecular weight of 312.15 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-iodopiperazine-1-carboxylic acid is sourced from PubChem (CID 67738141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).