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

C18H26N2O5 — CID 122587405

IUPACmethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-12-10-19(11-13(2)25-12)15-7-6-14(8-16(15)20(22)23)18(3,4)9-17(21)24-5/h6-8,12-13H,9-11H2,1-5H3/t12-,13+
InChIKeyJHNKXAFVXQZCBP-BETUJISGSA-N
MW350.42 g/mol
LogP3.05
Rot. Bonds5

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

methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate (PubChem CID 122587405) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
PubChem CID122587405
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O5/c1-12-10-19(11-13(2)25-12)15-7-6-14(8-16(15)20(22)23)18(3,4)9-17(21)24-5/h6-8,12-13H,9-11H2,1-5H3/t12-,13+
InChIKeyJHNKXAFVXQZCBP-BETUJISGSA-N
XLogP3.05
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.05
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

2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
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
[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
CID 7439830
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate?
The IUPAC name of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate (CID 122587405) is methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate is COC(=O)CC(C)(C)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate?
The InChIKey is JHNKXAFVXQZCBP-BETUJISGSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12-10-19(11-13(2)25-12)15-7-6-14(8-16(15)20(22)23)18(3,4)9-17(21)24-5/h6-8,12-13H,9-11H2,1-5H3/t12-,13+.
What are the key properties of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate?
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate has a molecular weight of 350.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate is sourced from PubChem (CID 122587405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).