tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate

C14H18O3 — CID 164928886

IUPACtert-butyl 4-(hydroxymethyl)cubane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C3C4C1C1C2C3C41CO
InChIInChI=1S/C14H18O3/c1-12(2,3)17-11(16)14-8-5-9(14)7-10(14)6(8)13(5,7)4-15/h5-10,15H,4H2,1-3H3
InChIKeyABPYTALOIXGFQM-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.06
Rot. Bonds2

About tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate

tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate (PubChem CID 164928886) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)cubane-1-carboxylate
PubChem CID164928886
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 4-(hydroxymethyl)cubane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C3C4C1C1C2C3C41CO
InChIInChI=1S/C14H18O3/c1-12(2,3)17-11(16)14-8-5-9(14)7-10(14)6(8)13(5,7)4-15/h5-10,15H,4H2,1-3H3
InChIKeyABPYTALOIXGFQM-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-1-amino-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 97041552
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cuban-1-yl]-1,3-oxazole-4-carboxylate
CID 164928914
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate (CID 164928886) is tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate is CC(C)(C)OC(=O)C12C3C4C1C1C2C3C41CO.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate?
The InChIKey is ABPYTALOIXGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-12(2,3)17-11(16)14-8-5-9(14)7-10(14)6(8)13(5,7)4-15/h5-10,15H,4H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate?
tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)cubane-1-carboxylate is sourced from PubChem (CID 164928886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).