(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride

C14H19ClN2O5 — CID 118057504

IUPAC(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
SMILESCN1CCCCC1COC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-15-9-3-2-4-12(15)10-20-14(17)21-13-7-5-11(6-8-13)16(18)19;/h5-8,12H,2-4,9-10H2,1H3;1H
InChIKeyXHXIBPRPXWDKPU-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.02
Rot. Bonds4

About (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride

(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride (PubChem CID 118057504) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
PubChem CID118057504
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
SMILESCN1CCCCC1COC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-15-9-3-2-4-12(15)10-20-14(17)21-13-7-5-11(6-8-13)16(18)19;/h5-8,12H,2-4,9-10H2,1H3;1H
InChIKeyXHXIBPRPXWDKPU-UHFFFAOYSA-N
XLogP3.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
CID 141393691
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride?
The IUPAC name of (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride (CID 118057504) is (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride is CN1CCCCC1COC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride?
The InChIKey is XHXIBPRPXWDKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-15-9-3-2-4-12(15)10-20-14(17)21-13-7-5-11(6-8-13)16(18)19;/h5-8,12H,2-4,9-10H2,1H3;1H.
What are the key properties of (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride?
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride is sourced from PubChem (CID 118057504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).