zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate

C11H20NO2Zn+ — CID 162464292

IUPACzinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
SMILES[CH2-]C1(C)CCN(C(=O)OC(C)(C)C)C1.[Zn+2]
InChIInChI=1S/C11H20NO2.Zn/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;/h4,6-8H2,1-3,5H3;/q-1;+2
InChIKeyFULVCHPYTYPBHN-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.47
Rot. Bonds

About zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate

zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate (PubChem CID 162464292) has the molecular formula C11H20NO2Zn+ and a molecular weight of 263.68 g/mol. Its IUPAC name is zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namezinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
PubChem CID162464292
Molecular FormulaC11H20NO2Zn+
Molecular Weight263.68 g/mol
Exact Mass262.08
IUPAC Namezinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
SMILES[CH2-]C1(C)CCN(C(=O)OC(C)(C)C)C1.[Zn+2]
InChIInChI=1S/C11H20NO2.Zn/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;/h4,6-8H2,1-3,5H3;/q-1;+2
InChIKeyFULVCHPYTYPBHN-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
[(3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phosphonic acid
CID 90817684
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126

Frequently Asked Questions

What is the IUPAC name of zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate (CID 162464292) is zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate is [CH2-]C1(C)CCN(C(=O)OC(C)(C)C)C1.[Zn+2].
What is the InChIKey of zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate?
The InChIKey is FULVCHPYTYPBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO2.Zn/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;/h4,6-8H2,1-3,5H3;/q-1;+2.
What are the key properties of zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate?
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate has a molecular weight of 263.68 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162464292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).