methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate

C18H26N2O5 — CID 122586242

IUPACmethyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-5-14(9-18(21)24-4)15-6-7-16(17(8-15)20(22)23)19-10-12(2)25-13(3)11-19/h6-8,12-14H,5,9-11H2,1-4H3/t12-,13+,14?
InChIKeyWRXADIFZPWHMLH-PBWFPOADSA-N
MW350.42 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate

methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate (PubChem CID 122586242) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
PubChem CID122586242
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-5-14(9-18(21)24-4)15-6-7-16(17(8-15)20(22)23)19-10-12(2)25-13(3)11-19/h6-8,12-14H,5,9-11H2,1-4H3/t12-,13+,14?
InChIKeyWRXADIFZPWHMLH-PBWFPOADSA-N
XLogP3.27
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587636
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
CID 7439830
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116895
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116893
3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid
CID 151655307
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate?
The IUPAC name of methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate (CID 122586242) is methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate?
The InChIKey is WRXADIFZPWHMLH-PBWFPOADSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-14(9-18(21)24-4)15-6-7-16(17(8-15)20(22)23)19-10-12(2)25-13(3)11-19/h6-8,12-14H,5,9-11H2,1-4H3/t12-,13+,14?.
What are the key properties of methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate?
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate has a molecular weight of 350.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate is sourced from PubChem (CID 122586242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).