tert-butyl carbonochloridate;1-methylpiperidine

C11H22ClNO2 — CID 160726872

IUPACtert-butyl carbonochloridate;1-methylpiperidine
SMILESCC(C)(C)OC(=O)Cl.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H9ClO2/c1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h2-6H2,1H3;1-3H3
InChIKeyRTVBMKBWNIZKMX-UHFFFAOYSA-N
MW235.75 g/mol
LogP3.26
Rot. Bonds

About tert-butyl carbonochloridate;1-methylpiperidine

tert-butyl carbonochloridate;1-methylpiperidine (PubChem CID 160726872) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is tert-butyl carbonochloridate;1-methylpiperidine.

Molecular Properties

Compound Nametert-butyl carbonochloridate;1-methylpiperidine
PubChem CID160726872
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nametert-butyl carbonochloridate;1-methylpiperidine
SMILESCC(C)(C)OC(=O)Cl.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H9ClO2/c1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h2-6H2,1H3;1-3H3
InChIKeyRTVBMKBWNIZKMX-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbonochloridate;1-methylpiperidine?
The IUPAC name of tert-butyl carbonochloridate;1-methylpiperidine (CID 160726872) is tert-butyl carbonochloridate;1-methylpiperidine.
What is the SMILES notation for tert-butyl carbonochloridate;1-methylpiperidine?
The canonical SMILES for tert-butyl carbonochloridate;1-methylpiperidine is CC(C)(C)OC(=O)Cl.CN1CCCCC1.
What is the InChIKey of tert-butyl carbonochloridate;1-methylpiperidine?
The InChIKey is RTVBMKBWNIZKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C5H9ClO2/c1-7-5-3-2-4-6-7;1-5(2,3)8-4(6)7/h2-6H2,1H3;1-3H3.
What are the key properties of tert-butyl carbonochloridate;1-methylpiperidine?
tert-butyl carbonochloridate;1-methylpiperidine has a molecular weight of 235.75 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbonochloridate;1-methylpiperidine is sourced from PubChem (CID 160726872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).