ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate

C13H25NO3 — CID 104967849

IUPACethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C13H25NO3/c1-4-17-13(15)10-16-9-8-14-11(2)6-5-7-12(14)3/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeyGKMANVZZZCARJJ-TXEJJXNPSA-N
MW243.35 g/mol
LogP1.83
Rot. Bonds6

About ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate

ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate (PubChem CID 104967849) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate
PubChem CID104967849
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C13H25NO3/c1-4-17-13(15)10-16-9-8-14-11(2)6-5-7-12(14)3/h11-12H,4-10H2,1-3H3/t11-,12+
InChIKeyGKMANVZZZCARJJ-TXEJJXNPSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate (CID 104967849) is ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate is CCOC(=O)COCCN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate?
The InChIKey is GKMANVZZZCARJJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-17-13(15)10-16-9-8-14-11(2)6-5-7-12(14)3/h11-12H,4-10H2,1-3H3/t11-,12+.
What are the key properties of ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate?
ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate has a molecular weight of 243.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]acetate is sourced from PubChem (CID 104967849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).