(1,4-dimethylpiperidin-4-yl) carbonochloridate

C8H14ClNO2 — CID 87506897

IUPAC(1,4-dimethylpiperidin-4-yl) carbonochloridate
SMILESCN1CCC(C)(OC(=O)Cl)CC1
InChIInChI=1S/C8H14ClNO2/c1-8(12-7(9)11)3-5-10(2)6-4-8/h3-6H2,1-2H3
InChIKeyPMQRBESNTOGTOH-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.85
Rot. Bonds1

About (1,4-dimethylpiperidin-4-yl) carbonochloridate

(1,4-dimethylpiperidin-4-yl) carbonochloridate (PubChem CID 87506897) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-4-yl) carbonochloridate.

Molecular Properties

Compound Name(1,4-dimethylpiperidin-4-yl) carbonochloridate
PubChem CID87506897
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(1,4-dimethylpiperidin-4-yl) carbonochloridate
SMILESCN1CCC(C)(OC(=O)Cl)CC1
InChIInChI=1S/C8H14ClNO2/c1-8(12-7(9)11)3-5-10(2)6-4-8/h3-6H2,1-2H3
InChIKeyPMQRBESNTOGTOH-UHFFFAOYSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Piperidinol, 1-butyl-4-methyl-, propionate, hydrochloride
CID 3048585
(1,4-Dimethylpiperidin-4-yl) hydrogen carbonate
CID 67604839
(1,4-Dimethylpiperidin-4-yl) acetate
CID 154194945
Tert-butyl carbonochloridate;1-methylpiperidine
CID 160726872
3-(4-Methylpiperidin-1-yl)propyl carbonochloridate
CID 58496337
(1,4-Diethylpiperidin-4-yl) acetate
CID 143626837
Chloromethyl 4-methoxy-4-methylpiperidine-1-carboxylate
CID 169547503

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperidin-4-yl) carbonochloridate?
The IUPAC name of (1,4-dimethylpiperidin-4-yl) carbonochloridate (CID 87506897) is (1,4-dimethylpiperidin-4-yl) carbonochloridate.
What is the SMILES notation for (1,4-dimethylpiperidin-4-yl) carbonochloridate?
The canonical SMILES for (1,4-dimethylpiperidin-4-yl) carbonochloridate is CN1CCC(C)(OC(=O)Cl)CC1.
What is the InChIKey of (1,4-dimethylpiperidin-4-yl) carbonochloridate?
The InChIKey is PMQRBESNTOGTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-8(12-7(9)11)3-5-10(2)6-4-8/h3-6H2,1-2H3.
What are the key properties of (1,4-dimethylpiperidin-4-yl) carbonochloridate?
(1,4-dimethylpiperidin-4-yl) carbonochloridate has a molecular weight of 191.66 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperidin-4-yl) carbonochloridate is sourced from PubChem (CID 87506897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).