tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate

C14H25NO4 — CID 165443899

IUPACtert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CC2CO2)CC1
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-6-4-14(10-16,5-7-15)8-11-9-18-11/h11,16H,4-10H2,1-3H3
InChIKeyWDBWWUSEGLIJSU-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate (PubChem CID 165443899) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
PubChem CID165443899
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CC2CO2)CC1
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-6-4-14(10-16,5-7-15)8-11-9-18-11/h11,16H,4-10H2,1-3H3
InChIKeyWDBWWUSEGLIJSU-UHFFFAOYSA-N
XLogP1.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-(aminomethyl)-4-(cyclobutylmethyl)piperidine-1-carboxylate
CID 86276705
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate (CID 165443899) is tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(CC2CO2)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The InChIKey is WDBWWUSEGLIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-6-4-14(10-16,5-7-15)8-11-9-18-11/h11,16H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 165443899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).