tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride

C12H25ClN2O3 — CID 146082065

IUPACtert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CO)CC1.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14;/h15H,4-9,13H2,1-3H3;1H
InChIKeyTWDBVFDADQEIHE-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride

tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride (PubChem CID 146082065) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
PubChem CID146082065
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Nametert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CO)CC1.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14;/h15H,4-9,13H2,1-3H3;1H
InChIKeyTWDBVFDADQEIHE-UHFFFAOYSA-N
XLogP1.38
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 4-(aminomethyl)-4-(cyclobutylmethyl)piperidine-1-carboxylate
CID 86276705
tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 165443899
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride (CID 146082065) is tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(CN)(CO)CC1.Cl.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride?
The InChIKey is TWDBVFDADQEIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-15)5-7-14;/h15H,4-9,13H2,1-3H3;1H.
What are the key properties of tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 146082065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).