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

C25H40NO5+ — CID 7721942

IUPACmethyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C[C@@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CCOCC2)cc1
InChIInChI=1S/C25H40NO5/c1-19-13-23(15-25(2,3)14-19)31-18-22(27)17-26(9-11-30-12-10-26)16-20-5-7-21(8-6-20)24(28)29-4/h5-8,19,22-23,27H,9-18H2,1-4H3/q+1/t19-,22-,23-/m1/s1
InChIKeyJLNOGRALGSLJHB-UEVCKROQSA-N
MW434.60 g/mol
LogP3.41
Rot. Bonds8

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

methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate (PubChem CID 7721942) has the molecular formula C25H40NO5+ and a molecular weight of 434.60 g/mol. Its IUPAC name is methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
PubChem CID7721942
Molecular FormulaC25H40NO5+
Molecular Weight434.60 g/mol
Exact Mass434.29
IUPAC Namemethyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C[C@@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CCOCC2)cc1
InChIInChI=1S/C25H40NO5/c1-19-13-23(15-25(2,3)14-19)31-18-22(27)17-26(9-11-30-12-10-26)16-20-5-7-21(8-6-20)24(28)29-4/h5-8,19,22-23,27H,9-18H2,1-4H3/q+1/t19-,22-,23-/m1/s1
InChIKeyJLNOGRALGSLJHB-UEVCKROQSA-N
XLogP3.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
CID 26857231
(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7689979
methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 25316885
(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173265840
methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
CID 25318291
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 43128226
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate (CID 7721942) is methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate is COC(=O)c1ccc(C[N+]2(C[C@@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CCOCC2)cc1.
What is the InChIKey of methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate?
The InChIKey is JLNOGRALGSLJHB-UEVCKROQSA-N. The full InChI is InChI=1S/C25H40NO5/c1-19-13-23(15-25(2,3)14-19)31-18-22(27)17-26(9-11-30-12-10-26)16-20-5-7-21(8-6-20)24(28)29-4/h5-8,19,22-23,27H,9-18H2,1-4H3/q+1/t19-,22-,23-/m1/s1.
What are the key properties of methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate?
methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate has a molecular weight of 434.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate is sourced from PubChem (CID 7721942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).