zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate

C11H20NO2Zn+ — CID 152945495

IUPACzinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
SMILES[CH2-][C@H]1CCCN(C(=O)OC(C)(C)C)C1.[Zn+2]
InChIInChI=1S/C11H20NO2.Zn/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;/h9H,1,5-8H2,2-4H3;/q-1;+2/t9-;/m0./s1
InChIKeyNTRDXSCIYMHUHT-FVGYRXGTSA-N
MW263.68 g/mol
LogP2.47
Rot. Bonds

About zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate

zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate (PubChem CID 152945495) has the molecular formula C11H20NO2Zn+ and a molecular weight of 263.68 g/mol. Its IUPAC name is zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate.

Molecular Properties

Compound Namezinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
PubChem CID152945495
Molecular FormulaC11H20NO2Zn+
Molecular Weight263.68 g/mol
Exact Mass262.08
IUPAC Namezinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
SMILES[CH2-][C@H]1CCCN(C(=O)OC(C)(C)C)C1.[Zn+2]
InChIInChI=1S/C11H20NO2.Zn/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;/h9H,1,5-8H2,2-4H3;/q-1;+2/t9-;/m0./s1
InChIKeyNTRDXSCIYMHUHT-FVGYRXGTSA-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 (3S)-3-methanidylpiperidine-1-carboxylate;iodozinc(1+)
CID 134128822
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
CID 142582835
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740

Frequently Asked Questions

What is the IUPAC name of zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate?
The IUPAC name of zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate (CID 152945495) is zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate.
What is the SMILES notation for zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate?
The canonical SMILES for zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate is [CH2-][C@H]1CCCN(C(=O)OC(C)(C)C)C1.[Zn+2].
What is the InChIKey of zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate?
The InChIKey is NTRDXSCIYMHUHT-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H20NO2.Zn/c1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;/h9H,1,5-8H2,2-4H3;/q-1;+2/t9-;/m0./s1.
What are the key properties of zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate?
zinc tert-butyl (3S)-3-methanidylpiperidine-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 (3S)-3-methanidylpiperidine-1-carboxylate is sourced from PubChem (CID 152945495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).