1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride

C15H25ClN2O4 — CID 77230486

IUPAC1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C15H24N2O4.ClH/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4;/h5-8,10-11H2,1-4H3;1H
InChIKeyIFBYDBDDHYMCDU-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.90
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride

1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride (PubChem CID 77230486) has the molecular formula C15H25ClN2O4 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
PubChem CID77230486
Molecular FormulaC15H25ClN2O4
Molecular Weight332.83 g/mol
Exact Mass332.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C15H24N2O4.ClH/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4;/h5-8,10-11H2,1-4H3;1H
InChIKeyIFBYDBDDHYMCDU-UHFFFAOYSA-N
XLogP2.90
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate
CID 177326678
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride (CID 77230486) is 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride is CCOC(=O)C1(CC#N)CCN(C(=O)OC(C)(C)C)CC1.Cl.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride?
The InChIKey is IFBYDBDDHYMCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4.ClH/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4;/h5-8,10-11H2,1-4H3;1H.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride?
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 77230486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).