methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride

C13H25ClN2O4 — CID 67763001

IUPACmethyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride
SMILESCCCCOC(=O)N(CC(=O)OC)C1CCNCC1.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-3-4-9-19-13(17)15(10-12(16)18-2)11-5-7-14-8-6-11;/h11,14H,3-10H2,1-2H3;1H
InChIKeyIYECWSJNPUWQGQ-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride

methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride (PubChem CID 67763001) has the molecular formula C13H25ClN2O4 and a molecular weight of 308.81 g/mol. Its IUPAC name is methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride
PubChem CID67763001
Molecular FormulaC13H25ClN2O4
Molecular Weight308.81 g/mol
Exact Mass308.15
IUPAC Namemethyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride
SMILESCCCCOC(=O)N(CC(=O)OC)C1CCNCC1.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-3-4-9-19-13(17)15(10-12(16)18-2)11-5-7-14-8-6-11;/h11,14H,3-10H2,1-2H3;1H
InChIKeyIYECWSJNPUWQGQ-UHFFFAOYSA-N
XLogP1.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride (CID 67763001) is methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride is CCCCOC(=O)N(CC(=O)OC)C1CCNCC1.Cl.
What is the InChIKey of methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride?
The InChIKey is IYECWSJNPUWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.ClH/c1-3-4-9-19-13(17)15(10-12(16)18-2)11-5-7-14-8-6-11;/h11,14H,3-10H2,1-2H3;1H.
What are the key properties of methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride?
methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butoxycarbonyl(piperidin-4-yl)amino]acetate;hydrochloride is sourced from PubChem (CID 67763001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).