tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate

C13H25NO4 — CID 172691809

IUPACtert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CC(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-6-5-10(8-15)7-11(14)9-17-4/h10-11,15H,5-9H2,1-4H3
InChIKeyBTXHTSOYJLWMKK-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.64
Rot. Bonds3

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

tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 172691809) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
PubChem CID172691809
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CC(CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-6-5-10(8-15)7-11(14)9-17-4/h10-11,15H,5-9H2,1-4H3
InChIKeyBTXHTSOYJLWMKK-UHFFFAOYSA-N
XLogP1.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 150868711
methyl 2-(2,2-dimethylpropyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 66731661
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate
CID 104921875
tert-butyl 5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 135394930
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 4-(2-aminoethyl)-2-ethylpiperidine-1-carboxylate
CID 84805351
tert-butyl (2S,4S)-4-amino-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 156892220
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate (CID 172691809) is tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate is COCC1CC(CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is BTXHTSOYJLWMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-6-5-10(8-15)7-11(14)9-17-4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.64, 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)-2-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 172691809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).