[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate

C12H23NO4 — CID 174789175

IUPAC[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CO)(CO)CC1
InChIInChI=1S/C12H23NO4/c1-11(2,3)10(16)17-13-6-4-12(8-14,9-15)5-7-13/h14-15H,4-9H2,1-3H3
InChIKeyXTZVSGYKORTLOP-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.56
Rot. Bonds3

About [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174789175) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174789175
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CO)(CO)CC1
InChIInChI=1S/C12H23NO4/c1-11(2,3)10(16)17-13-6-4-12(8-14,9-15)5-7-13/h14-15H,4-9H2,1-3H3
InChIKeyXTZVSGYKORTLOP-UHFFFAOYSA-N
XLogP0.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174789175) is [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CO)(CO)CC1.
What is the InChIKey of [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XTZVSGYKORTLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)10(16)17-13-6-4-12(8-14,9-15)5-7-13/h14-15H,4-9H2,1-3H3.
What are the key properties of [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 245.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174789175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).