tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate

C12H23NO4 — CID 81219711

IUPACtert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate
SMILESCC1COC(CO)CN1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9-8-16-10(7-14)5-13(9)6-11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyUTLRQNNQUXTTCF-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.41
Rot. Bonds3

About tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate

tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate (PubChem CID 81219711) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate
PubChem CID81219711
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate
SMILESCC1COC(CO)CN1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-9-8-16-10(7-14)5-13(9)6-11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyUTLRQNNQUXTTCF-UHFFFAOYSA-N
XLogP0.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate (CID 81219711) is tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate is CC1COC(CO)CN1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate?
The InChIKey is UTLRQNNQUXTTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9-8-16-10(7-14)5-13(9)6-11(15)17-12(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate?
tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate has a molecular weight of 245.32 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate is sourced from PubChem (CID 81219711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).