ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate

C20H38NO5+ — CID 26857231

IUPACethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
SMILESCCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1
InChIInChI=1S/C20H38NO5/c1-5-25-19(23)14-21(6-8-24-9-7-21)13-17(22)15-26-18-10-16(2)11-20(3,4)12-18/h16-18,22H,5-15H2,1-4H3/q+1/t16-,17+,18-/m1/s1
InChIKeyVGYXNZBNQHHMPC-FGTMMUONSA-N
MW372.53 g/mol
LogP1.99
Rot. Bonds8

About ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate

ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate (PubChem CID 26857231) has the molecular formula C20H38NO5+ and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
PubChem CID26857231
Molecular FormulaC20H38NO5+
Molecular Weight372.53 g/mol
Exact Mass372.27
IUPAC Nameethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
SMILESCCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1
InChIInChI=1S/C20H38NO5/c1-5-25-19(23)14-21(6-8-24-9-7-21)13-17(22)15-26-18-10-16(2)11-20(3,4)12-18/h16-18,22H,5-15H2,1-4H3/q+1/t16-,17+,18-/m1/s1
InChIKeyVGYXNZBNQHHMPC-FGTMMUONSA-N
XLogP1.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate with MolForge

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Related Compounds

(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7690014
(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7689979
methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
CID 7721942
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
CID 7058801
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
CID 103484900
ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide
CID 118578049
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
1-(oxolan-3-yl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748913
1-(2,6-dimethylpiperidin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 3394883
2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
CID 43368861
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate (CID 26857231) is ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate is CCOC(=O)C[N+]1(C[C@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1.
What is the InChIKey of ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate?
The InChIKey is VGYXNZBNQHHMPC-FGTMMUONSA-N. The full InChI is InChI=1S/C20H38NO5/c1-5-25-19(23)14-21(6-8-24-9-7-21)13-17(22)15-26-18-10-16(2)11-20(3,4)12-18/h16-18,22H,5-15H2,1-4H3/q+1/t16-,17+,18-/m1/s1.
What are the key properties of ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate?
ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate has a molecular weight of 372.53 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate is sourced from PubChem (CID 26857231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).