ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride

C13H25ClN2O4 — CID 136575489

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCC1NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-5-18-11(16)9-8-14-7-6-10(9)15-12(17)19-13(2,3)4;/h9-10,14H,5-8H2,1-4H3,(H,15,17);1H
InChIKeyZIIQYCBTHPBLJF-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.47
Rot. Bonds3

About ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride (PubChem CID 136575489) has the molecular formula C13H25ClN2O4 and a molecular weight of 308.81 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride
PubChem CID136575489
Molecular FormulaC13H25ClN2O4
Molecular Weight308.81 g/mol
Exact Mass308.15
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CNCCC1NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-5-18-11(16)9-8-14-7-6-10(9)15-12(17)19-13(2,3)4;/h9-10,14H,5-8H2,1-4H3,(H,15,17);1H
InChIKeyZIIQYCBTHPBLJF-UHFFFAOYSA-N
XLogP1.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
tert-Butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate hydrochloride
CID 46738164
Methyl 5-((((tert-butoxy)carbonyl)amino)methyl)piperidine-3-carboxylate
CID 137952388
rac-(3R,4S)-1-((tert-butoxy)carbonyl)-3-(ethoxycarbonyl)-4-isocyanopiperidine
CID 146049651
Methyl 2-(4-(((tert-butoxy)carbonyl)amino)piperidin-4-yl)acetate
CID 167738112
Ethyl 4-((tert-butoxycarbonyl)amino)piperidine-3-carboxylate
CID 121415477
tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate
CID 166734745
tert-butyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]piperidine-1-carboxylate
CID 177930522
Diethyl 4-acetamidopiperidine-1,3-dicarboxylate
CID 435431
Rel-1-(tert-butyl) 3-methyl (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
CID 10934154
1-(tert-Butyl) 3-methyl (3R,4R)-4-aminopiperidine-1,3-dicarboxylate
CID 11065110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride (CID 136575489) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CNCCC1NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride?
The InChIKey is ZIIQYCBTHPBLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.ClH/c1-5-18-11(16)9-8-14-7-6-10(9)15-12(17)19-13(2,3)4;/h9-10,14H,5-8H2,1-4H3,(H,15,17);1H.
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 136575489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).