butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate

C12H23NO3 — CID 103936769

IUPACbutyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate
SMILESCCCCOC(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23NO3/c1-4-5-6-15-12(14)9-13-7-10(2)16-11(3)8-13/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyFBAHWXVZNWCZMT-PHIMTYICSA-N
MW229.32 g/mol
LogP1.44
Rot. Bonds5

About butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate

butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate (PubChem CID 103936769) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate
PubChem CID103936769
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namebutyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate
SMILESCCCCOC(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23NO3/c1-4-5-6-15-12(14)9-13-7-10(2)16-11(3)8-13/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyFBAHWXVZNWCZMT-PHIMTYICSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(2,6-dimethylmorpholin-4-yl)acetate
CID 22198251
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butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
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butyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate?
The IUPAC name of butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate (CID 103936769) is butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate.
What is the SMILES notation for butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate?
The canonical SMILES for butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate is CCCCOC(=O)CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate?
The InChIKey is FBAHWXVZNWCZMT-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-15-12(14)9-13-7-10(2)16-11(3)8-13/h10-11H,4-9H2,1-3H3/t10-,11+.
What are the key properties of butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate?
butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetate is sourced from PubChem (CID 103936769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).