tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride

C18H34ClN3O3 — CID 68848035

IUPACtert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCCC1CO.Cl.N#CCC1CCCCN1
InChIInChI=1S/C11H21NO3.C7H12N2.ClH/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;8-5-4-7-3-1-2-6-9-7;/h9,13H,4-8H2,1-3H3;7,9H,1-4,6H2;1H
InChIKeyIXIGVVFEKMYPSU-UHFFFAOYSA-N
MW375.94 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride

tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride (PubChem CID 68848035) has the molecular formula C18H34ClN3O3 and a molecular weight of 375.94 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride
PubChem CID68848035
Molecular FormulaC18H34ClN3O3
Molecular Weight375.94 g/mol
Exact Mass375.23
IUPAC Nametert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCCC1CO.Cl.N#CCC1CCCCN1
InChIInChI=1S/C11H21NO3.C7H12N2.ClH/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;8-5-4-7-3-1-2-6-9-7;/h9,13H,4-8H2,1-3H3;7,9H,1-4,6H2;1H
InChIKeyIXIGVVFEKMYPSU-UHFFFAOYSA-N
XLogP3.23
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride?
The IUPAC name of tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride (CID 68848035) is tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride is CC(C)(C)OC(=O)N1CCCCC1CO.Cl.N#CCC1CCCCN1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride?
The InChIKey is IXIGVVFEKMYPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C7H12N2.ClH/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;8-5-4-7-3-1-2-6-9-7;/h9,13H,4-8H2,1-3H3;7,9H,1-4,6H2;1H.
What are the key properties of tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride?
tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;2-piperidin-2-ylacetonitrile;hydrochloride is sourced from PubChem (CID 68848035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).